Cut release version 2023.1

.dockerignore

@@ -1,15 +1,9 @@
 exe
 lib
 obj
-build
 regtesting
 tools/toolchain/install
 tools/toolchain/build
-docs/_build
-docs/CP2K_INPUT
 .git*
 *~
 \#*\#
-/install
-/spack
-/spack_cache

.fmf/version

@@ -1 +0,0 @@
-1

.git-blame-ignore-revs

@@ -1,10 +0,0 @@
-# .git-blame-ignore-revs
-# prettify TEST_FILES files
-bb17fff6cb5d3268353275b6fea7c5f276b83cc2
-# Reformatting with new prettify
-1af1bff06048f25cd9eedba29de08bb626487881
-# Prettify using fpretty 0.3.7
-d96e1b0d16ad35be34d4309f3ee892dd9bae216a
-# Format all input files
-2b6ea54d62d47f612ebe393feb43fe4afc1444b3
-

.gitattributes

@@ -1,4 +1,5 @@
-CODEOWNERS export-ignore
 .gitattributes export-ignore
-.git-blame-ignore-revs export-ignore
 .gitignore export-ignore
+.gitmodules export-ignore
+.pre-commit-config.yaml export-ignore
+.github/** export-ignore

.github/CONTRIBUTING.md

@@ -0,0 +1,3 @@
+# Contribution Guidelines
+
+Please check [the Contribution Guidelines in our Github Wiki](https://github.com/cp2k/cp2k/wiki/Contribution-Guidelines).

.github/workflows/release-tarball.yml

@@ -0,0 +1,46 @@
+name: Create Release
+
+on:
+  push:
+    # Sequence of patterns matched against refs/tags
+    tags:
+      - 'v*'  # Push events to matching v*, i.e. v1.0, v20.15.10
+
+jobs:
+  release:
+    name: Create Release
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v1
+        with:
+          submodules: recursive
+      - name: Set release tarball name
+        run: echo ::set-env name=TARBALL_NAME::$(echo cp2k-${GITHUB_REF##*/v}.tar.bz2)
+      - name: Install prerequisites
+        run: |
+          pip install git-archive-all
+      - name: Build release tarball
+        run: |
+          mkdir -p dist/
+          ~/.local/bin/git-archive-all ./dist/${TARBALL_NAME}
+      - name: Create Release Draft
+        id: create_release
+        uses: actions/create-release@v1
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}  # This token is provided by Actions, you do not need to create your own token
+        with:
+          tag_name: ${{ github.ref }}
+          release_name: CP2K ${{ github.ref }}
+          draft: true
+          prerelease: false
+      - name: Upload Release Asset
+        id: upload-release-asset
+        uses: actions/upload-release-asset@v1.0.1
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+        with:
+          upload_url: ${{ steps.create_release.outputs.upload_url }}  # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps
+          asset_path: ./dist/${{ env.TARBALL_NAME }}
+          asset_name: ${{ env.TARBALL_NAME }}
+          asset_content_type: application/x-gtar

.gitignore

@@ -1,15 +1,14 @@
 # base directory structure
-/bin/
-/build*/
-/doxygen/
 /exe/
-/install*/
 /lib/
 /obj/
+/bin/
+/doxygen/
 /regtesting/
+/install/
 
-# ignore former git submodules
-/tools/prettify/fprettify
+# ignore local arch files not meant to be shared
+/arch/local*
 
 # ensure people are not accidentally committing an old .svnignore when copying their stuff
 .svnignore
@@ -93,12 +92,17 @@ dkms.conf
 # Executables
 
 ### CMake ###
-build*/
-
-# Spack
-build-*
-.spack_patched
-/spack*/
+CMakeLists.txt.user
+CMakeCache.txt
+CMakeFiles
+CMakeScripts
+Testing
+Makefile
+cmake_install.cmake
+install_manifest.txt
+compile_commands.json
+CTestTestfile.cmake
+_deps
 
 ### CMake Patch ###
 # External projects
@@ -183,8 +187,6 @@ flycheck_*.el
 __pycache__/
 *.py[cod]
 *$py.class
-# venv
-docs_venv/
 
 # C extensions
 
@@ -251,13 +253,6 @@ instance/
 
 # Sphinx documentation
 docs/_build/
-docs/CP2K_INPUT/
-docs/CP2K_INPUT.md
-docs/bibliography.md
-docs/cp2k_input.xml
-docs/references.html
-docs/units.html
-docs/units.md
 
 # PyBuilder
 .pybuilder/
@@ -315,7 +310,6 @@ venv/
 ENV/
 env.bak/
 venv.bak/
-.envrc
 
 # Spyder project settings
 .spyderproject
@@ -348,9 +342,6 @@ cython_debug/
 #  option (not recommended) you can uncomment the following to ignore the entire idea folder.
 #.idea/
 
-### VS Code ####
-/.vscode
-
 ### Vim ###
 # Swap
 [._]*.s[a-v][a-z]
@@ -372,9 +363,3 @@ tags
 [._]*.un~
 
 # End of https://www.gitignore.io/api/python,fortran,c,c++,cuda,emacs,vim,cmake
-
-!tools/fedora/cp2k.spec
-
-# CLion directories
-/.idea/
-/cmake-build-*

.gitmodules

@@ -0,0 +1,8 @@
+[submodule "exts/dbcsr"]
+	path = exts/dbcsr
+	url = https://github.com/cp2k/dbcsr
+	branch = master
+[submodule "tools/prettify/fprettify"]
+	path = tools/prettify/fprettify
+	url = https://github.com/pseewald/fprettify.git
+	branch = master

.packit.yaml

@@ -1,65 +0,0 @@
-specfile_path: tools/fedora/cp2k.spec
-files_to_sync:
-  - src: tools/fedora/
-    dest: ./
-    delete: true
-    filters:
-      - "protect .git*"
-      - "protect sources"
-      - "protect changelog"
-      - "- tests/"
-  - src: .fmf/
-    dest: .fmf/
-  - .packit.yaml
-upstream_package_name: cp2k
-downstream_package_name: cp2k
-upstream_tag_template: v{version}
-
-# Run only smoke tests by default
-test_command:
-  default_identifier: smoke
-
-targets:
-  - fedora-development-x86_64
-  - fedora-development-aarch64
-  - fedora-latest-x86_64
-  - fedora-latest-aarch64
-
-jobs:
-  - &copr_build
-    job: copr_build
-    trigger: release
-    owner: lecris
-    project: release
-  - <<: *copr_build
-    trigger: commit
-    branch: master
-    project: nightly
-  - &tests
-    job: tests
-    trigger: commit
-    tmt_plan: .*/smoke
-  - job: copr_build
-    trigger: pull_request
-    manual_trigger: true
-  - <<: *tests
-    identifier: smoke
-    trigger: pull_request
-    manual_trigger: true
-  - <<: *tests
-    identifier: full
-    trigger: pull_request
-    manual_trigger: true
-    tmt_plan: .*/full
-  - job: propose_downstream
-    trigger: release
-    dist_git_branches:
-      - fedora-rawhide
-  - job: koji_build
-    trigger: commit
-    dist_git_branches:
-      - fedora-all
-  - job: bodhi_update
-    trigger: commit
-    dist_git_branches:
-      - fedora-branched

CODEOWNERS

@@ -1,73 +0,0 @@
-# Top-level files
-/*                           @cp2k/cp2k-admins
-
-# Data
-/data/                       @mkrack @juerghutter
-
-# CMake
-/cmake/                      @mkrack @mtaillefumier @RMeli
-/CMakeLists.txt              @mkrack @mtaillefumier @RMeli
-
-# Spack
-/tools/spack/                @mkrack @mtaillefumier @RMeli
-/make_cp2k.sh                @mkrack @mtaillefumier @RMeli
-
-# Toolchain
-/tools/toolchain/            @mkrack @oschuett
-
-# Testing + Conventions
-/tools/conventions/          @mkrack @oschuett
-/tools/precommit/            @mkrack @oschuett
-/tools/dashboard/            @mkrack @oschuett
-/tools/docker/               @mkrack @oschuett
-
-# Load bearing APIs and files
-/src/fm/                     @fstein93 @oschuett
-/src/pw/                     @fstein93 @oschuett
-/src/pw_env/                 @fstein93 @oschuett
-/src/mpiwrap/                @fstein93 @oschuett
-/src/dbm/                    @fstein93 @oschuett
-/src/dbt/                    @fstein93 @oschuett
-/src/dbx/                    @fstein93 @oschuett
-/src/base/                   @fstein93 @oschuett
-/src/start/                  @fstein93 @oschuett
-/src/f77_interface.F         @fstein93 @oschuett
-/tests/do_regtest.py         @fstein93 @oschuett
-/tests/matcher_classes.py    @fstein93 @oschuett
-
-# Offload + Grid
-/src/offload/                @mtaillefumier @oschuett
-/src/grid/                   @mtaillefumier @oschuett
-
-# SIRIUS
-/src/sirius_interface.F      @mtaillefumier @RMeli
-/src/*pwdft*                 @mtaillefumier @RMeli
-
-# DLA-Future
-/src/fm/*dlaf*               @RMeli @mtaillefumier
-
-# PAO
-/src/pao_*                   @oschuett
-/tools/pao-ml/               @oschuett
-
-# Path integrals and NNP
-/src/motion/pint_*           @hforbert
-/src/motion/helium_*         @hforbert
-/src/nnp_*                   @hforbert
-
-# Dispersion + tblite
-/src/qs_dispersion_*         @jpoto
-/src/tblite_*                @jpoto
-
-# NEGF
-/src/negf_*                  @dryndyk
-
-# Post Hartree-Fock
-/src/mp2_*                   @JWilhelm @fstein93
-/src/rpa_*                   @JWilhelm @fstein93
-/src/gw_*                    @JWilhelm @fstein93
-
-# Post SCF
-/src/qs_scf_post_*           @marci73 @juerghutter
-
-#EOF

CONTRIBUTING.md

@@ -1 +0,0 @@
-./docs/development/onboarding.md

INSTALL.md

@@ -3,43 +3,17 @@
 ## 1. Acquire the code
 
 For users, the preferred method is to [download a release](https://github.com/cp2k/cp2k/releases/)
-(use the versioned tarballs, `cp2k-X.Y.tar.bz2`). For developers, the preferred method is to
-[download from Git](./README.md#downloading-cp2k-source-code).
+(use the versioned tarballs, `cp2k-X.Y.tar.bz2`). For developers, the preferred
+method is to [download from Git](./README.md#downloading-cp2k-source-code).
 
 For more details on downloading CP2K, see <https://www.cp2k.org/download>.
 
 ## 2. Install prerequisites
 
-### Method 1: make_cp2k.sh
+The easiest way to build CP2K with all its dependencies is as a [Docker container](./tools/docker/README.md).
 
-The easiest way to build CP2K with its dependencies is via the `make_cp2k.sh` script, which builds
-CP2K using Spack and CMake locally within the CP2K_ROOT folder.
-
-The script can either be sourced with:
-
-```shell
-source ./make_cp2k.sh
-```
-
-or run in a subshell with:
-
-```shell
-./make_cp2k.sh
-```
-
-You can run the following command to get information about how to use this script:
-
-```shell
-./make_cp2k.sh --help
-```
-
-Note: it is recommended to install podman to take advantage of a spack cache. This will accelerate
-the build of the CP2K dependencies with Spack significantly.
-
-### Method 2: Toolchain
-
-Alternatively, the [toolchain script](./tools/toolchain/install_cp2k_toolchain.sh) can also be run
-directly.
+Alternatively, the [toolchain script](./tools/toolchain/install_cp2k_toolchain.sh)
+can also be run directly.
 
 For a complete introduction to the toolchain script, see the [README](./tools/toolchain/README.md).
 
@@ -52,69 +26,570 @@ cd tools/toolchain/
 ./install_cp2k_toolchain.sh --help
 ```
 
-CP2K supports GPU acceleration via CUDA (for NVIDIA GPUs), HIP/ROCm (for AMD GPUs), and OpenCL (for
-a range of devices). If you wish to build with GPU support, please see the
-[manual](https://manual.cp2k.org/trunk/technologies/accelerators/index.html).
-
-- Launch toolchain script (example option choice for NVIDIA/CUDA):
+- Launch toolchain script (example option choice)
 
 ```shell
 ./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \
-     --with-fftw=system  --enable-cuda
+     --with-fftw=system --with-reflapack=no  --enable-cuda
 ```
 
-- For AMD/ROCm/HIP support, use:
+- Once the script has completed successfully, follow the instructions given at
+  the end of its output. Note that the pre-built arch files provided by the
+  toolchain are for the GNU compiler, users must adapt them for other compilers.
+  It is possible to use the provided [arch files](./arch) as guidance.
+
+Sub-points here discuss prerequisites needed to build CP2K. Copies of the
+recommended versions of 3rd party software can be downloaded from <https://www.cp2k.org/static/downloads/>.
+
+Generally, CP2K supports only one version for each of its dependencies.
+These are defined by the [toolchain scripts](./tools/toolchain/scripts/).
+Other versions might work too, but we don't test them. So, your mileage may vary.
+
+### 2a. GNU make (required, build system)
+
+GNU make should be on your system (gmake or make on linux) and used for the build,
+go to <https://www.gnu.org/software/make/make.html> download from <https://ftp.gnu.org/pub/gnu/make/>.
+
+### 2b. Python (required, build system)
+
+Python 3.5+ is needed to run the dependency generator. On most system Python is
+already installed. For more information visit: <https://www.python.org>
+
+### 2c. Fortran and C Compiler (required, build system)
+
+A Fortran 2008 compiler and matching C99 compiler should be installed on your system.
+We have good experience with gcc/gfortran (gcc >=4.6 works, later version recommended).
+Be aware that some compilers have bugs that might cause them to fail (internal
+compiler errors, segfaults) or, worse, yield a mis-compiled CP2K. Report bugs to
+compiler vendors; they (and we) have an interest in fixing them. A list of tested
+compiler can be found [here](https://www.cp2k.org/dev:compiler_support).
+Always run a `make -j test` (See point 5.) after compilation to identify these problems.
+
+### 2d. BLAS and LAPACK (required, base functionality)
+
+BLAS and LAPACK should be installed.  Using vendor-provided libraries can make a
+very significant difference (up to 100%, e.g., ACML, MKL, ESSL), not all optimized
+libraries are bug free. Use the latest versions available, use the interfaces
+matching your compiler, and download all patches!
+
+- The canonical BLAS and LAPACK can be obtained from the Netlib repository:
+  - <http://www.netlib.org/blas/>
+  - <http://www.netlib.org/lapack/> and see also
+  - <http://www.netlib.org/lapack-dev/>
+- Open fast alternatives, include:
+  - <http://www.openblas.net>
+  - <http://math-atlas.sourceforge.net>
+  - <https://www.tacc.utexas.edu/research-development/tacc-software/gotoblas2>
+
+Please note that the BLAS/LAPACK implementation used by CP2K needs to be
+thread-safe (OpenMP). Examples are the sequential variant of the Intel MKL,
+the Cray libsci, the OpenBLAS OpenMP variant and the reference BLAS/LAPACK packages.
+If compiling with MKL, users must
+define `-D__MKL` to ensure the code is thread-safe. MKL with multiple OpenMP
+threads in CP2K requires that CP2K was compiled with the Intel compiler.
+If the `cpp` precompiler is used in a separate precompilation step in combination
+with the Intel Fortran compiler, `-D__INTEL_COMPILER` must be added explicitly
+(the Intel compiler sets `__INTEL_COMPILER` otherwise automatically).
+
+On the Mac, BLAS and LAPACK may be provided by Apple's Accelerate framework.
+If using this framework, `-D__ACCELERATE` must be defined to account for some
+interface incompatibilities between Accelerate and reference BLAS/LAPACK.
+
+When building on/for Windows using the Minimalist GNU for Windows (MinGW) environment,
+you must set `-D__MINGW`,  `-D__NO_STATM_ACCESS` and `-D__NO_IPI_DRIVER` to avoid
+undefined references during linking, respectively errors while printing the statistics.
+
+### 2e. MPI and SCALAPACK (optional, required for MPI parallel builds)
+
+MPI (version 2) and SCALAPACK are needed for parallel code.
+(Use the latest versions available and download all patches!).
+
+:warning: Note that your MPI installation must match the used Fortran compiler.
+If your computing platform does not provide MPI,
+there are several freely available alternatives:
+
+- MPICH2 MPI: <http://www-unix.mcs.anl.gov/mpi/mpich/>
+  (may require `-fallow-argument-mismatch` when building with GCC 10)
+- OpenMPI MPI: <http://www.open-mpi.org/>
+- ScaLAPACK:
+  - <http://www.netlib.org/scalapack/>
+  - <http://www.netlib.org/lapack-dev/>
+  - ScaLAPACK can be part of ACML or cluster MKL.
+    These libraries are recommended if available.
+  - Recently a [ScaLAPACK installer](http://www.netlib.org/scalapack/scalapack_installer.tgz)
+    has been added that simplifies the installation.
+
+CP2K assumes that the MPI library implements MPI version 3. Older
+versions of MPI (e.g., MPI 2.0) are not supported and the old flag `-D__MPI_VERSION` in
+the arch file will be ignored.
+
+### 2f. FFTW (optional, improved performance of FFTs)
+
+FFTW can be used to improve FFT speed on a wide range of architectures.
+It is strongly recommended to install and use FFTW3. The current version of CP2K
+works with FFTW 3.X (use `-D__FFTW3`). It can be downloaded from <http://www.fftw.org>
+
+:warning: Note that FFTW must know the Fortran compiler you will use in order to
+install properly (e.g., `export F77=gfortran` before configure if you intend to
+use gfortran).
+
+:warning: Note that on machines and compilers which support SSE you can configure
+FFTW3 with `--enable-sse2`. Compilers/systems that do not align memory (NAG f95,
+Intel IA32/gfortran) should either not use `--enable-sse2` or otherwise set the
+define `-D__FFTW3_UNALIGNED` in the arch file. Since CP2K is OpenMP parallelized,
+the FFTW3 threading library libfftw3_threads (or libfftw3_omp) is required.
+
+### 2g. LIBINT (optional, enables methods including HF exchange)
+
+- Hartree-Fock exchange (optional, use `-D__LIBINT`)
+  requires the LIBINT package to be installed.
+- Recommended way to build LIBINT: Download a CP2K-configured LIBINT library
+  from [libint-cp2k](https://github.com/cp2k/libint-cp2k). Build and install
+  LIBINT by following the instructions provided there. Note that using a library
+  configured for higher maximum angular momentum will increase build time and
+  binary size of CP2K executable (assuming static linking).
+- CP2K is not hardwired to these provided libraries and any other LIBINT
+  library (version >= 2.5.0) should be compatible as long as it was compiled
+  with `--enable-eri=1` and default ordering.
+- Avoid debugging information (`-g` flag) for compiling LIBINT since this will
+  increase library size by a large factor.
+- In the arch file of CP2K: add `-D__LIBINT` to the `DFLAGS`.
+  Add `-L$(LIBINT_DIR)/lib -lint2 -lstdc++` to `LIBS` and `-I$(LIBINT_DIR)/include`
+  to `FCFLAGS`. `lstdc++` is needed if you use the GNU C++ compiler.
+- Libint 1 is no longer supported and the previously needed flags
+  `-D__LIBINT_MAX_AM` and `-D__LIBDERIV_MAX_AM1` are ignored.
+- `-D__MAX_CONTR=4` (default=2) can be used to compile efficient contraction
+  kernels up to l=4, but the build time will increase accordingly.
+
+### 2h. LIBXSMM (optional, improved performance for matrix multiplication)
+
+- A library for matrix operations and deep learning primitives: <https://github.com/hfp/libxsmm/>.
+- Add `-D__LIBXSMM` to enable it, with suitable include and library paths,
+  e.g., `FCFLAGS += -I${LIBXSMM_DIR}/include -D__LIBXSMM`
+  and `LIBS += -L${LIBXSMM_DIR}/lib -lxsmmf -lxsmm -ldl`
+- LIBSMM is not used if LIBXSMM is enabled.
+
+### 2i. CUDA (optional, improved performance on GPU systems)
+
+- Specify OFFLOAD_CC (e.g., `OFFLOAD_CC = nvcc`) and
+  OFFLOAD_FLAGS (e.g., `OFFLOAD_FLAGS = -O3 -g -w --std=c++11`) variables.
+  Remember to include the support for the C++11 standard.
+- Use `-D__OFFLOAD_CUDA` to generally enable support for Nvidia GPUs
+- Use the `-D__DBCSR_ACC` and `OFFLOAD_TARGET = cuda` to enable
+  accelerator support for matrix multiplications.
+- Add `-lstdc++ -lcudart -lnvrtc -lcuda -lcublas` to LIBS.
+- Specify the GPU type (e.g., `GPUVER = P100`),
+  possible values are K20X, K40, K80, P100, V100, A100.
+- Specify the C++ compiler (e.g., `CXX = g++`) and the CXXFLAGS to support
+  the C++11 standard.
+- CUFFT 7.0 has a known bug and is therefore disabled by default.
+  NVIDIA's webpage list a patch (an upgraded version cufft i.e. >= 7.0.35) -
+  use this together with `-D__HAS_PATCHED_CUFFT_70`.
+- Use `-D__OFFLOAD_PROFILING` to turn on Nvidia Tools Extensions.
+  It requires to link `-lnvToolsExt`.
+- Link to a blas/scalapack library that accelerates large DGEMMs (e.g., libsci_acc)
+- Use `-D__NO_OFFLOAD_GRID` to disable the GPU backend of the grid library.
+- Use `-D__NO_OFFLOAD_DBM` to disable the GPU backend of the sparse tensor library.
+- Use `-D__NO_OFFLOAD_PW` to disable the GPU backend of FFTs
+  and associated gather/scatter operations.
+
+### 2j. LIBXC (optional, wider choice of xc functionals)
+
+- The version 5.1.0 (or later) of LIBXC can be downloaded from <https://www.tddft.org/programs/libxc>
+- CP2K does not make use of fourth derivates such that LIBXC may be configured
+  with './configure --disable-lxc \<other LIBXC configuration flags>'.
+- During the installation, the directories `$(LIBXC_DIR)/lib`
+  and `$(LIBXC_DIR)/include` are created.
+- Add `-D__LIBXC` to DFLAGS, `-I$(LIBXC_DIR)/include` to FCFLAGS
+  and `-L$(LIBXC_DIR)/lib -lxcf03 -lxc` to LIBS.
+- :warning: Note that the deprecated flags `-D__LIBXC2` and `-D__LIBXC3` are ignored.
+
+### 2k. ELPA (optional, improved performance for diagonalization)
+
+Library ELPA for the solution of the eigenvalue problem
+
+- ELPA replaces the ScaLapack `SYEVD` to improve the performance of the diagonalization
+- A version of ELPA can be downloaded from <http://elpa.rzg.mpg.de/software>.
+- During the installation the `libelpa_openmp.a` is created.
+- Minimal supported version of ELPA is 2018.05.001.
+- Add `-D__ELPA` to `DFLAGS`
+- Add `-D__ELPA_NVIDIA_GPU`, `-D__ELPA_AMD_GPU`, or `-D__ELPA_INTEL_GPU`
+  to `DFLAGS` to enable GPU support for the respective vendor.
+- Add `-I$(ELPA_INCLUDE_DIR)/modules` to `FCFLAGS`
+- Add `-I$(ELPA_INCLUDE_DIR)/elpa` to `FCFLAGS`
+- Add `-L$(ELPA_DIR)` to `LDFLAGS`
+- Add `-lelpa` to `LIBS`
+- For specific architectures it can be better to install specifically optimized
+  kernels (see BG) and/or employ a higher optimization level to compile it.
+
+### 2l. PEXSI (optional, low scaling SCF method)
+
+The Pole EXpansion and Selected Inversion (PEXSI) method requires the PEXSI
+library and two dependencies (ParMETIS or PT-Scotch and SuperLU_DIST).
+
+- Download PEXSI (www.pexsi.org) and install it and its dependencies by
+  following its README.md.
+- PEXSI versions 0.10.x have been tested with CP2K. Older versions are not supported.
+- PEXSI needs to be built with `make finstall`.
+
+In the arch file of CP2K:
+
+- Add `-lpexsi_${SUFFIX} -llapack -lblas -lsuperlu_dist_3.3 -lparmetis -lmetis`,
+  and their paths (with `-L$(LIB_DIR)`) to LIBS.
+- It is important that a copy of LAPACK and BLAS is placed before and after these
+  libraries  (replace `-llapack` and `-lblas` with the optimized versions as needed).
+- In order to link in PT-Scotch instead of ParMETIS replace `-lparmetis -lmetis`
+  with: `-lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr`
+- Add `-I$(PEXSI_DIR)/fortran/` to FCFLAGS.
+- Add `-D__LIBPEXSI` to DFLAGS.
+
+Below are some additional hints that may help in the compilation process:
+
+- For building PT-Scotch, the flag `-DSCOTCH_METIS_PREFIX` in `Makefile.inc`
+  must not be set and the flag `-DSCOTCH_PTHREAD` must be removed.
+- For building SuperLU_DIST with PT-Scotch, you must set the following in `make.inc`:
 
 ```shell
-./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \
-     --with-fftw=system  --enable-hip
+METISLIB = -lscotchmetis -lscotch -lscotcherr
+PARMETISLIB = -lptscotchparmetis -lptscotch -lptscotcherr
 ```
 
-- Build and install CP2K with prepared toolchain environment:
+### 2m. QUIP (optional, wider range of interaction potentials)
 
-```shell
-./build_cp2k.sh
-```
+QUIP - QUantum mechanics and Interatomic Potentials Support for QUIP can be
+enabled via the flag `-D__QUIP`.
 
-It is also available to make installed program and dependencies outside the source tree:
+For more information see <http://www.libatoms.org>.
 
-```shell
-./install_cp2k_toolchain.sh --install-dir=/opt/cp2k/toolchain
-./build_cp2k.sh --prefix /opt/cp2k
-```
+### 2n. PLUMED (optional, enables various enhanced sampling methods)
+
+CP2K can be compiled with PLUMED 2.x (`-D__PLUMED2`).
+
+See <https://cp2k.org/howto:install_with_plumed> for full instructions.
+
+### 2o. spglib (optional, crystal symmetries tools)
+
+A library for finding and handling crystal symmetries
+
+- The spglib can be downloaded from <https://github.com/atztogo/spglib>
+- For building CP2K with the spglib add `-D__SPGLIB` to DFLAGS
+
+### 2p. SIRIUS (optional, plane wave calculations)
+
+SIRIUS is a domain specific library for electronic structure calculations.
+
+- The code is available at <https://github.com/electronic-structure/SIRIUS>
+- For building CP2K with SIRIUS add `-D__SIRIUS` to DFLAGS.
+- Add `-D__LIBVDWXC` if support is activated in SIRIUS.
+- See <https://electronic-structure.github.io/SIRIUS-doc/> for more information.
+
+### 2q. FPGA (optional, plane wave FFT calculations)
+
+- Use `-D__PW_FPGA` to enable FPGA support for PW (fft) calculations.
+  Currently tested only for Intel Stratix 10 and Arria 10 GX1150 FPGAs.
+- Supports single precision and double precision fft calculations with the use
+  of dedicated APIs.
+- Double precision is the default API chosen when set using the `-D__PW_FPGA` flag.
+- Single precision can be set using an additional `-D__PW_FPGA_SP` flag along
+  with the `-D__PW_FPGA` flag.
+- Kernel code must be synthesized separately and copied to a specific location.
+- See <https://github.com/pc2/fft3d-fpga/>
+  for the kernel code and instructions for synthesis.
+- Read `src/pw/fpga/README.md`
+  for information on the specific location to copy the binaries to.
+- Currently supported FFT3d sizes - 16^3, 32^3, 64^3.
+- Include aocl compile flags and `-D__PW_FPGA -D__PW_FPGA_SP` to `CFLAGS`,
+  aocl linker flags to `LDFLAGS` and aocl libs to `LIBS`.
+- When building FPGA and OFFLOAD together then `-D__NO_OFFLOAD_PW` must be used.
+
+### 2r. COSMA (Distributed Communication-Optimal Matrix-Matrix Multiplication Algorithm)
+
+- COSMA is an alternative for the pdgemm routine included in ScaLAPACK.
+  The library supports both CPU and GPUs.
+- Add `-D__COSMA` to the DFLAGS to enable support for COSMA.
+- See <https://github.com/eth-cscs/COSMA> for more information.
+
+### 2s. LibVori (Voronoi Integration for Electrostatic Properties from Electron Density)
+
+- LibVori is a library which enables the calculation of electrostatic properties
+  (charge, dipole vector, quadrupole tensor, etc.) via integration of the total
+  electron density in the Voronoi cell of each atom.
+- Add `-D__LIBVORI` to the DFLAGS to enable support for LibVori.
+- See <https://brehm-research.de/libvori> for more information.
+- LibVori also enables support for the BQB file format for compressed trajectories,
+  please see <https://brehm-research.de/bqb> for more information as well as
+  the `bqbtool` to inspect BQB files.
+
+### 2t. Torch (Machine Learning Framework needed for NequIP)
+
+- The C++ API of PyTorch can be downloaded from https://pytorch.org/get-started/locally/.
+- Add `-D__LIBTORCH` to the DFLAGS to enable support for libtorch.
+
+### 2u. ROCM/HIP (Support for AMD GPU)
+
+The code for the HIP based grid backend was developed and tested on Mi100 but
+should work out of the box on Nvidia hardware as well.
+
+- Use `-D__OFFLOAD_HIP` to generally enable support for AMD GPUs
+- Use `-D__NO_OFFLOAD_GRID` to disable the GPU backend of the grid library.
+- Use `-D__NO_OFFLOAD_DBM` to disable the GPU backend of the sparse tensor library.
+- Use `-D__NO_OFFLOAD_PW` to disable the GPU backend of FFTs
+  and associated gather/scatter operations.
+- Add `GPUVER=Mi50, Mi60, Mi100, Mi250`
+- Add `OFFLOAD_CC = hipcc`
+- Add  `-lamdhip64` to the `LIBS` variable
+- Add `OFFLOAD_FLAGS = '-fopenmp -m64 -pthread -fPIC -D__GRID_HIP -O2 --offload-arch=gfx908 --rocm-path=$(ROCM_PATH)'` where `ROCM_PATH` is the path
+  where the rocm sdk resides. Architectures Mi250 (gfx90a), Mi100 (gfx908),
+  Mi50 (gfx906) the hip backend for the grid library supports nvidia hardware
+  as well. It uses the same code and can be used to validate the backend in case
+  of access to Nvidia hardware only. To get the compilation working, follow
+  the steps above and set the `OFFLOAD_FLAGS` with right `nvcc` parameters
+  (see the cuda section of this document). The environment variable `HIP_PLATFORM`
+  should be set to `HIP_PLATFORM=nvidia` to indicate to hipcc to use the
+  nvcc compiler instead.
+- Specify the C++ compiler (e.g., `CXX = g++`). Remember to set the
+  CXXFLAGS flags to support C++11 standard and OpenMP.
+- When the HIP backend is enabled for DBCSR using `-D__DBCSR_ACC`, then add
+  `-D__HIP_PLATFORM_AMD__` to `CXXFLAGS` and set `OFFLOAD_TARGET = hip`.
+- Use `-D__OFFLOAD_PROFILING` to turn on the AMD ROC TX and Tracer libray.
+  It requires to link `-lroctx64 -lroctracer64`.
+
+### 2v. OpenCL Devices
+
+OpenCL devices are currently supported for DBCSR and can cover GPUs and other devices.
+Kernels can be automatically tuned like for the CUDA/HIP backend in DBCSR.
+Note: the OpenCL backend uses some functionality from LIBXSMM (dependency).
+
+- Installing an OpenCL runtime depends on the operating system and the device vendor.
+  Debian for instance brings two packages called `opencl-headers` and
+  `ocl-icd-opencl-dev` which can be present in addition to a vendor-specific
+  installation. The OpenCL header files are only necessary if CP2K/DBCSR is compiled
+  from source. Please note, some implementations ship with outdated OpenCL
+  headers which can prevent using latest features (if an application discovers such
+  features only at compile-time). When building from source, for instance
+  `libOpenCL.so` is sufficient (ICD loader) at link-time. However, an Installable
+  Client Driver (ICD) is finally necessary at runtime.
+- Nvidia CUDA, AMD HIP, and Intel OneAPI are fully equipped with an OpenCL runtime
+  (if `opencl-headers` package is not installed, CPATH can be needed to point into
+  such an installation, similarly `LIBRARY_PATH` for finding `libOpenCL.so`
+  at link-time). Installing a minimal or stand-alone OpenCL is also possible,
+  e.g., following the instructions for Debian (or Ubuntu) as given for every
+  [release](https://github.com/intel/compute-runtime/releases) of the
+  [Intel Compute Runtime](https://github.com/intel/compute-runtime).
+- CP2K's toolchain supports `--enable-opencl` to select DBCSR's OpenCL backend.
+  This can be combined with `--enable-cuda` (`--gpu-ver` is then imposed) to
+  use a GPU for CP2K's grid and DBM/DBT components (no OpenCL support yet).
+- For manually writing an ARCH-file add `-D__OPENCL` and `-D__DBCSR_ACC` to `CFLAGS`,
+  and add `-lOpenCL` to the `LIBS` variable, i.e., `OFFLOAD_CC` and `OFFLOAD_FLAGS`
+  can duplicate `CC` and `CFLAGS` (no special offload compiler needed). Please also
+  set `OFFLOAD_TARGET = opencl` to enable the OpenCL backend in DBCSR. For OpenCL,
+  it is not necessary to specify a GPU version (e.g., `GPUVER = V100` would map to
+  `exts/dbcsr/src/acc/opencl/smm/params/tune_multiply_V100.csv`). In fact, `GPUVER`
+  limits tuned parameters to the specified GPU, and by default all tuned parameters
+  are embedded (`exts/dbcsr/src/acc/opencl/smm/params/*.csv`) and applied at runtime.
+  If auto-tuned parameters are not available for DBCSR, well-chosen defaults will
+  be used to populate kernels at runtime. Refer to the toolchain method (above)
+  for an ARCH-file that blends, e.g., OpenCL and CUDA.
+- Auto-tuned parameters are embedded into the binary, i.e., CP2K does not rely on
+  a hard-coded location. Setting `OPENCL_LIBSMM_SMM_PARAMS=/path/to/csv-file`
+  environment variable can supply parameters for an already built application,
+  or `OPENCL_LIBSMM_SMM_PARAMS=0` can disable using tuned parameters.
+- The environment variable `ACC_OPENCL_VERBOSE=2` prints information about
+  kernels generated at runtime (and thereby checks the installation).
+- Refer to <https://cp2k.github.io/dbcsr/> for, e.g., environment variables,
+  or how to tune kernels (auto tuned parameters).
+
+### 2w. matrix-matrix multiplication offloading on GPU using SPLA
+
+The SPLA library is a hard dependency of SIRIUS but can also be used as a
+standalone library. It provides a generic interface to the blas gemm family with
+offloading on GPU. Offloading supports both CUDA and ROCM.
+
+To make the functionality available, add the flag `-D__SPLA -D__OFFLOAD_GEMM` to
+the `DFLAGS` variable and compile SPLA with Fortran interface and GPU support.
+Please note that only the functions replacing the dgemm calls with
+`offload_dgemm` will eventually be offloaded to the GPU. The SPLA library has
+internal criteria to decide if it is worth to do the operation on GPU or not.
+Calls to `offload_dgemm` also accept pointers on GPU or a combination of them.
+
+<!---
+### 2x. LibMaxwell (External Maxwell Solver)
+
+- LibMaxwell is a library to solve the time-dependent Maxwell equations
+  and use the resulting electric field in MD runs or real-time propagation.
+- Add `-D__LIBMAXWELL` to DFLAGS to enable support for LibMaxwell.
+- See <https://brehm-research.de> for more information.
+-->
 
 ## 3. Compile
 
-This section has been moved to the
-[manual](https://manual.cp2k.org/trunk/getting-started/build-from-source.html).
+### 3a. ARCH files
+
+The location of compiler and libraries needs to be specified.
+Examples for several common architectures can be found in
+[arch folder](./arch/). The names of these files match `architecture.version`
+e.g., [Linux-x86-64-gfortran.sopt](./arch/Linux-x86-64-gfortran.sopt).
+Alternatively, <https://dashboard.cp2k.org> provides sample arch files as part of
+the testing reports (click on the status field, search for 'ARCH-file').
+
+- With -DNDEBUG assertions may be stripped ("compiled out").
+- NDEBUG is the ANSI-conforming symbol name (not \_\_NDEBUG).
+- Regular release builds may carry assertions for safety.
+
+Conventionally, there are six versions:
+
+| Acronym | Meaning                          |
+| ------- | -------------------------------- |
+| sdbg    | OpenMP + debug settings          |
+| sopt    | OpenMP + OMP_NUM_THREADS=1       |
+| ssmp    | OpenMP                           |
+| pdbg    | MPI + OpenMP + debug settings    |
+| popt    | MPI + OpenMP + OMP_NUM_THREADS=1 |
+| psmp    | MPI + OpenMP                     |
+
+You'll need to modify one of these files to match your system's settings.
+
+You can now build CP2K using these settings
+(where -j N allows for a parallel build using N processes):
+
+```shell
+make -j N ARCH=architecture VERSION=version
+```
+
+e.g.
+
+```shell
+make -j N ARCH=Linux-x86-64-gfortran VERSION=sopt
+```
+
+as a short-cut, you can build several version of the code at once
+
+```shell
+make -j N ARCH=Linux-x86-64-gfortran VERSION="sopt popt ssmp psmp"
+```
+
+An executable should appear in the `./exe/` folder.
+
+All compiled files, libraries, executables, etc. of all architectures and
+versions can be removed with
+
+```shell
+make distclean
+```
+
+To remove only objects and mod files (i.e., keep exe) for a given
+ARCH/VERSION use, e.g.,
+
+```shell
+make ARCH=Linux-x86-64-gfortran VERSION=sopt clean
+```
+
+to remove everything for a given ARCH/VERSION use, e.g.,
+
+```shell
+make ARCH=Linux-x86-64-gfortran VERSION=sopt realclean
+```
+
+### 3b. Compilation Flags
+
+The following flags should be present (or not) in the arch file,
+partially depending on installed libraries (see 2.)
+
+- `-D__parallel -D__SCALAPACK` parallel runs
+- `-D__LIBINT` use LIBINT (needed for HF exchange)
+- `-D__LIBXC` use LIBXC
+- `-D__ELPA` use ELPA in place of SYEVD  to solve the eigenvalue problem
+- `-D__FFTW3` FFTW version 3 is recommended
+- `-D__MKL` link the MKL library for linear algebra and/or FFT
+- `-D__GRID_CORE=X` (with X=1..6) specific optimized core routines can be
+  selected.  Reasonable defaults are [provided](./src/grid/collocate_fast.f90)
+  but trial-and-error might yield (a small ~10%) speedup.
+- `-D__PILAENV_BLOCKSIZE`: can be used to specify the blocksize (e.g., `-D__PILAENV_BLOCKSIZE=1024`),
+  which is a hack to overwrite (if the linker allows this) the PILAENV function
+  provided by Scalapack. This can lead to much improved PDGEMM performance.
+  The optimal value depends on hardware (GPU?) and precise problem.
+  Alternatively, Cray provides an environment variable to this effect
+  (e.g., `export LIBSCI_ACC_PILAENV=4000`)
+- `-D__STATM_RESIDENT` or `-D__STATM_TOTAL`
+  toggles memory usage reporting between resident memory and total memory
+- `-D__CRAY_PM_ACCEL_ENERGY` or `-D__CRAY_PM_ENERGY`
+  switch on energy profiling on Cray systems
+- `-D__NO_ABORT` to avoid calling abort, but STOP instead (useful for coverage
+  testing, and to avoid core dumps on some systems)
+
+Features useful to deal with legacy systems
+
+- `-D__NO_MPI_THREAD_SUPPORT_CHECK`  - Workaround for MPI libraries that do not
+  declare they are thread safe (serialized).
+- `-D__NO_IPI_DRIVER` disables the socket interface in case of troubles compiling
+  on systems that do not support POSIX sockets.
+- `-D__HAS_IEEE_EXCEPTIONS` disables trapping temporarily for libraries like scalapack.
+- The Makefile automatically compiles in the path to the data directory via the
+  flag `-D__DATA_DIR`. If you want to compile in a different path, set the
+  variable `DATA_DIR` in your arch-file.
+- `-D__NO_STATM_ACCESS` - Do not try to read from /proc/self/statm to get memory
+  usage information. This is otherwise attempted on several. Linux-based
+  architectures or using with the NAG, gfortran, compilers.
+- `-D__CHECK_DIAG` Debug option which activates an orthonormality check of the
+  eigenvectors calculated by the selected eigensolver
+
+### 3c. Building CP2K as a library
+
+You can build CP2K for use as a library by adding `libcp2k` as an option to
+your `make` command, e.g.
+
+```shell
+make -j N ARCH=Linux-x86-64-gfortran VERSION=sopt libcp2k
+```
+
+This will create `libcp2k.a` in the relevant subdirectory of `./lib/`. You will
+need to add this subdirectory to the library search path of your compiler
+(typically via the `LD_LIBRARY_PATH` environment variable or the `-L` option to
+your compiler) and link to the library itself with `-lcp2k`.
+
+In order to use the functions in the library you will also require the `libcp2k.h`
+header file. This can be found in `./src/start/` directory. You should add this
+directory to the header search path of your compiler (typically via the `CPATH`
+environment variable or the `-I` option to your compiler).
+
+For Fortran users, you will require the module interface file (`.mod` file) for
+every MODULE encountered in the source. These are compiler specific and are to
+be found in the subdirectory of `./obj/` that corresponds to your build, e.g.,
+
+```shell
+./obj/Linux-x86-64-gfortran/sopt/
+```
+
+In order for your compiler to find these, you will need to indicate their
+location to the compiler as is done for header files  (typically via the `CPATH`
+environment variable or the `-I` option to your compiler).
 
 ## 4. If it doesn't work
 
-If things fail, take a break... go back to step 2.
+If things fail, take a break... go back to 2a (or skip to step 6).
 
 ## 5. Regtesting
 
-If compilation works fine, it is recommended to test the generated binary, to exclude errors in
-libraries, or miscompilations, etc.
+If compilation works fine, it is recommended to test the generated binary,
+to exclude errors in libraries, or miscompilations, etc.
 
 ```shell
-./tests/do_regtest.py ./build/bin/ ${VERSION}
+make -j ARCH=... VERSION=... test
 ```
 
 should work if you can locally execute CP2K without the need for, e.g., batch submission.
 
-In the other case, you might need to configure the underlying testing script as described more
-systematically at <https://www.cp2k.org/dev:regtesting>
+In the other case, you might need to configure the underlying testing script as
+described more systematically at <https://www.cp2k.org/dev:regtesting>
 
 ## 6. Talk to us
 
-In any case please tell us your comments, praise, criticism, thanks, etc. see
-<https://www.cp2k.org>.
+In any case please tell us your comments, praise, criticism, thanks, etc. see <https://www.cp2k.org>.
 
 ## 7. Manual
 
-A reference manual of CP2K can be found on the web: <https://manual.cp2k.org> or can be generated
-using the cp2k binary, see <https://manual.cp2k.org/trunk/generate_manual_howto.html>
+A reference manual of CP2K can be found on the web: <https://manual.cp2k.org> or
+can be generated using the cp2k executable, see <https://manual.cp2k.org/trunk/generate_manual_howto.html>
 
 ## 8. Happy computing
 

Makefile

@@ -0,0 +1,575 @@
+#
+# make -j 16 ssmp psmp
+#
+# will now perform a parallel build of 4 cp2k executables
+#
+SHELL = /bin/sh
+#
+# the home dir is taken from the current directory.
+ifeq ($(CP2KHOME),)
+CP2KHOME     := $(abspath $(shell pwd))
+export CP2KHOME
+endif
+
+ARCH         := local
+export VERSION=ssmp
+
+MAKEFILE     := $(CP2KHOME)/Makefile
+ARCHDIR      := $(CP2KHOME)/arch
+DATA_DIR     := $(CP2KHOME)/data
+MAINEXEDIR   := $(CP2KHOME)/exe
+MAINLIBDIR   := $(CP2KHOME)/lib
+MAINOBJDIR   := $(CP2KHOME)/obj
+MAINTSTDIR   := $(CP2KHOME)/regtesting
+PRECOMMITDIR := $(CP2KHOME)/obj/precommit
+PRETTYOBJDIR := $(CP2KHOME)/obj/prettified
+DOXIFYOBJDIR := $(CP2KHOME)/obj/doxified
+TOOLSRC      := $(CP2KHOME)/tools
+SRCDIR       := $(CP2KHOME)/src
+EXEDIR       := $(MAINEXEDIR)/$(ARCH)
+REVISION     := $(shell $(CP2KHOME)/tools/build_utils/get_revision_number $(SRCDIR))
+
+EXTSDIR      := exts
+EXTSHOME     := $(CP2KHOME)/$(EXTSDIR)
+EXTSPACKAGES := $(shell cd $(EXTSHOME) ; find * -maxdepth 0 -type d | grep -v build_ )
+
+PYTHON       := /usr/bin/env python3
+
+# Common Targets ============================================================
+default_target: all
+
+# Discover programs =========================================================
+ifeq ($(ALL_EXE_FILES),)
+export ALL_EXE_FILES := $(sort $(shell $(TOOLSRC)/build_utils/discover_programs.py $(SRCDIR)))
+endif
+EXE_NAMES := $(basename $(notdir $(ALL_EXE_FILES)))
+
+# Once we are down to a single version ======================================
+# this only happens on stage 3 and 4
+ifneq ($(ONEVERSION),)
+MODDEPS = "lower"
+include $(ARCHDIR)/$(ARCH).$(ONEVERSION)
+LIBDIR  := $(MAINLIBDIR)/$(ARCH)/$(ONEVERSION)
+PKGCONFIGDIR  := $(LIBDIR)/pkgconfig
+PKGCONFIG  := $(PKGCONFIGDIR)/libcp2k.pc
+LIBEXTSDIR := $(LIBDIR)/$(EXTSDIR)
+OBJDIR  := $(MAINOBJDIR)/$(ARCH)/$(ONEVERSION)
+OBJEXTSDIR := $(OBJDIR)/$(EXTSDIR)
+OBJEXTSINCL := $(foreach dir,$(EXTSPACKAGES),-I'$(OBJEXTSDIR)/$(dir)')
+TSTDIR     := $(MAINTSTDIR)/$(ARCH)/$(ONEVERSION)
+ifneq ($(LD_SHARED),)
+	ARCHIVE_EXT := .so
+else
+	ARCHIVE_EXT := .a
+endif
+include $(EXTSHOME)/Makefile.inc
+endif
+
+# Declare PHONY targets =====================================================
+.PHONY: $(VERSION) $(EXE_NAMES) \
+        dirs makedep default_target all \
+        toolversions exts extversions extclean \
+        libcp2k cp2k_shell pkgconfig python-bindings \
+        pre-commit pre-commit-clean \
+        pretty precommit precommitclean doxygenclean doxygen \
+        fpretty fprettyclean \
+        doxify doxifyclean \
+        install clean realclean distclean mrproper help \
+        test testbg testclean testrealclean \
+        data \
+        $(EXTSPACKAGES)
+
+# Discover files and directories ============================================
+#
+# File type is derived from name. Only the following extensions are supported:
+#   .F    ->  Fortran
+#   .c    ->  C
+#   .h    ->  C header
+#   .cu   ->  CUDA or HIP kernel
+
+ALL_SRC_DIRS := $(shell find $(SRCDIR) -type d | awk '{printf("%s:",$$1)}')
+ALL_PKG_FILES  = $(shell find $(SRCDIR) -name "PACKAGE")
+OBJ_SRC_FILES  = $(shell cd $(SRCDIR); find . -name "*.F")
+OBJ_SRC_FILES += $(shell cd $(SRCDIR); find . -name "*.c")
+
+ifneq ($(filter nvcc hipcc, $(notdir $(OFFLOAD_CC))),)
+OBJ_SRC_FILES += $(shell cd $(SRCDIR); find . -name "*.cu")
+endif
+
+# Begrudgingly tolerated because PyTorch has no C API.
+OBJ_SRC_FILES += $(SRCDIR)/torch_c_api.cpp
+
+# Included files used by Fypp preprocessor
+INCLUDED_SRC_FILES = $(notdir $(shell find $(SRCDIR) -name "*.fypp"))
+
+# Include also source files which won't compile into an object file
+ALL_SRC_FILES  = $(strip $(subst $(NULL) .,$(NULL) $(SRCDIR),$(NULL) $(OBJ_SRC_FILES)))
+ALL_SRC_FILES += $(shell find $(SRCDIR) -name "*.h")
+
+ALL_OBJECTS        = $(addsuffix .o, $(basename $(notdir $(OBJ_SRC_FILES))))
+ALL_EXE_OBJECTS    = $(addsuffix .o, $(EXE_NAMES))
+ALL_NONEXE_OBJECTS = $(filter-out $(ALL_EXE_OBJECTS), $(ALL_OBJECTS))
+
+# stage 1: Call make recursively with each element in $(VERSION) as a target,
+#          The actual target is stored in ORIG_TARGET.
+#          Make can then parallelize over multiple versions targets.
+ifeq ($(ONEVERSION),)
+ORIG_TARGET = default_target
+
+fes:
+	@+$(MAKE) --no-print-directory -f $(MAKEFILE) $(VERSION) ORIG_TARGET=graph
+
+$(EXE_NAMES) all toolversions extversions extclean libcp2k cp2k_shell exts $(EXTSPACKAGES) python-bindings test testbg:
+	@+$(MAKE) --no-print-directory -f $(MAKEFILE) $(VERSION) ORIG_TARGET=$@
+
+# stage 2: Store the version target in $(ONEVERSION),
+#          Call make recursively with $(ORIG_TARGET) as target.
+$(filter-out sopt, popt, $(VERSION)):
+	@+$(MAKE) --no-print-directory -f $(MAKEFILE) $(ORIG_TARGET) ORIG_TARGET="" VERSION="" ONEVERSION=$@
+
+sopt:
+	@+echo "Version sopt is now an alias for ssmp with OMP_NUM_THREADS=1."
+	@+$(MAKE) --no-print-directory -f $(MAKEFILE) $(ORIG_TARGET) ORIG_TARGET="" VERSION="" ONEVERSION="ssmp"
+popt:
+	@+echo "Version popt is now an alias for psmp with OMP_NUM_THREADS=1."
+	@+$(MAKE) --no-print-directory -f $(MAKEFILE) $(ORIG_TARGET) ORIG_TARGET="" VERSION="" ONEVERSION="psmp"
+
+else
+
+# stage 3: Include arch-file, create dirs, and run makedep.py for given $(ONEVERSION).
+#          Afterwards, call make recursively again with -C $(OBJDIR) and INCLUDE_DEPS=true
+ifeq ($(INCLUDE_DEPS),)
+$(EXE_NAMES): makedep | dirs exts
+	@+$(MAKE) --no-print-directory -C $(OBJDIR) -f $(MAKEFILE) $(EXEDIR)/$@.$(ONEVERSION) INCLUDE_DEPS=true
+
+all: makedep | dirs exts
+	@+$(MAKE) --no-print-directory -C $(OBJDIR) -f $(MAKEFILE) all INCLUDE_DEPS=true
+
+# compilation for testing happens here
+test: dirs makedep all
+	@$(TOOLSRC)/regtesting/print_environment.sh $(ARCH) $(ONEVERSION)
+	@+$(MAKE) --no-print-directory -C $(TSTDIR) -f $(MAKEFILE) test INCLUDE_DEPS=true
+
+testbg: dirs makedep all
+	@+$(MAKE) --no-print-directory -C $(TSTDIR) -f $(MAKEFILE) testbg INCLUDE_DEPS=true
+
+libcp2k: pkgconfig makedep | dirs exts
+	@+$(MAKE) --no-print-directory -C $(OBJDIR) -f $(MAKEFILE) $(LIBDIR)/libcp2k$(ARCHIVE_EXT) INCLUDE_DEPS=true
+
+python-bindings: libcp2k
+	@cd $(SRCDIR)/start/python ; \
+        env CC='$(CC)' LDSHARED='$(LD) -shared' CFLAGS='$(CFLAGS)' LDFLAGS='$(LDFLAGS) $(LDFLAGS_C) $(LIBS)' \
+        $(PYTHON) setup.py build_ext \
+        --build-temp="$(OBJDIR)/python" \
+        --build-lib="$(LIBDIR)/python" \
+        --library-dirs="$(LIBDIR)" \
+        --libraries="$(patsubst -l%,%,$(filter -l%,$(LIBS)))"
+
+exts: $(EXTSPACKAGES)
+
+dirs:
+	@mkdir -p $(OBJDIR)
+	@mkdir -p $(OBJEXTSDIR)
+	@mkdir -p $(LIBDIR)
+	@mkdir -p $(PKGCONFIGDIR)
+	@mkdir -p $(LIBEXTSDIR)
+	@mkdir -p $(EXEDIR)
+	@mkdir -p $(TSTDIR)
+
+pkgconfig: dirs
+	@echo "Writing pkg-config $(PKGCONFIG)"
+	@echo "Name: libcp2k" > $(PKGCONFIG)
+	@echo "Description: CP2K as a library" >> $(PKGCONFIG)
+	@echo "URL: https://www.cp2k.org" >> $(PKGCONFIG)
+	@echo "Version: $(REVISION)" >> $(PKGCONFIG)
+	@echo "includedir=$(SRCDIR)/start" >> $(PKGCONFIG)
+	@echo "Cflags: -I\$${includedir}" >> $(PKGCONFIG)
+	@echo "libdir=$(LIBDIR)" >> $(PKGCONFIG)
+	@echo "Libs: -L\$${libdir} -Wl,-rpath=\$${libdir} -lcp2k $(LDFLAGS) $(LIBS)" >> $(PKGCONFIG)
+
+toolversions:
+ifneq ($(FC),)
+	@echo "=========== FC ($(ONEVERSION)) ==========="
+ifeq (Cray,$(shell $(CC) -V 2>&1 | head -n1 | cut -d' ' -f1))
+	$(FC) -V
+else ifeq (IBM,$(shell $(CC) -qversion 2>&1 | head -n1 | cut -d' ' -f1))
+	$(FC) -qversion
+else
+	$(FC) --version
+endif
+endif
+ifneq ($(CC),)
+	@echo "=========== CC ($(ONEVERSION)) ==========="
+ifeq (Cray,$(shell $(CC) -V 2>&1 | head -n1 | cut -d' ' -f1))
+	$(CC) -V
+else ifeq (IBM,$(shell $(CC) -qversion 2>&1 | head -n1 | cut -d' ' -f1))
+	$(CC) -qversion
+else
+	$(CC) --version
+endif
+endif
+ifneq ($(OFFLOAD_CC),)
+	@echo "========== OFFLOAD_CC ($(ONEVERSION)) =========="
+	$(OFFLOAD_CC) --version
+	@echo ""
+endif
+ifneq ($(AR),)
+ifeq (Linux,$(shell uname -s))
+	@echo "=========== AR ($(ONEVERSION)) ==========="
+	$(firstword $(AR)) V
+	@echo ""
+endif
+endif
+	@echo "========== Make ($(ONEVERSION)) =========="
+	$(MAKE) --version
+	@echo ""
+	@echo "========= Python ($(ONEVERSION)) ========="
+	$(PYTHON) --version
+
+else
+
+# Force CP2K recompilations if exts are updated
+$(ALL_OBJECTS): $(EXTSDEPS_MOD)
+$(ALL_EXE_OBJECTS): $(EXTSDEPS_LIB)
+
+# stage 4: Include $(OBJDIR)/all.dep, expand target all and libcp2k, and perform actual build.
+
+ifeq ("$(ONEVERSION)","psmp")
+all: $(foreach e, $(EXE_NAMES) cp2k_shell, $(EXEDIR)/$(e).$(ONEVERSION)) $(EXEDIR)/cp2k.popt
+else ifeq ("$(ONEVERSION)","ssmp")
+all: $(foreach e, $(EXE_NAMES) cp2k_shell, $(EXEDIR)/$(e).$(ONEVERSION)) $(EXEDIR)/cp2k.sopt
+else
+all: $(foreach e, $(EXE_NAMES) cp2k_shell, $(EXEDIR)/$(e).$(ONEVERSION))
+endif
+$(LIBDIR)/libcp2k$(ARCHIVE_EXT) : $(ALL_NONEXE_OBJECTS)
+
+# Create always a cp2k.[ps]opt soft link for each cp2k.[ps]smp executable
+$(EXEDIR)/cp2k.sopt: $(EXEDIR)/cp2k.ssmp
+	cd $(EXEDIR); ln -sf cp2k.ssmp cp2k.sopt
+$(EXEDIR)/cp2k.popt: $(EXEDIR)/cp2k.psmp
+	cd $(EXEDIR); ln -sf cp2k.psmp cp2k.popt
+
+$(EXEDIR)/cp2k_shell.$(ONEVERSION): $(EXEDIR)/cp2k.$(ONEVERSION)
+	cd $(EXEDIR); ln -sf cp2k.$(ONEVERSION) cp2k_shell.$(ONEVERSION)
+
+test:
+	@$(TOOLSRC)/regtesting/do_regtest.py $(ARCH) $(ONEVERSION) $(TESTOPTS)
+
+testbg:
+	@echo "testing: $(ONEVERSION) : full log in $(TSTDIR)/regtest.log "
+	@$(TOOLSRC)/regtesting/do_regtest.py $(ARCH) $(ONEVERSION) $(TESTOPTS) > $(TSTDIR)/regtest.log 2>&1
+	@grep -e "Summary:" -e "Status:" $(TSTDIR)/regtest.log
+
+endif
+endif
+
+OTHER_HELP += "test : run the regression tests"
+OTHER_HELP += "testbg : run the regression tests in background"
+
+OTHER_HELP += "toolversions : Print versions of build tools"
+
+OTHER_HELP += "extversions : Print versions of external modules"
+OTHER_HELP += "extclean : Clean build of external modules"
+
+#   extract help text from doxygen "\brief"-tag
+help:
+	@echo "=================== Binaries ===================="
+	@echo "all                         Builds all executables (default target)"
+	@for i in $(ALL_EXE_FILES); do \
+        basename  $$i | sed 's/^\(.*\)\..*/\1/' | awk '{printf "%-28s", $$1}'; \
+        grep "brief" $$i | head -n 1 | sed 's/^.*\\brief\s*//'; \
+        done
+	@echo "libcp2k                     Builds CP2K as a single library archive"
+	@echo "cp2k_shell                  Creates symlink for backward compatibility"
+	@echo ""
+	@echo "===================== Tools ====================="
+	@printf "%s\n" $(TOOL_HELP) | awk -F ':' '{printf "%-28s%s\n", $$1, $$2}'
+	@echo ""
+	@echo "================= Other Targets ================="
+	@printf "%s\n" $(OTHER_HELP) | awk -F ':' '{printf "%-28s%s\n", $$1, $$2}'
+	@echo "help                         Print this help text"
+
+#
+# so far CP2K does not install, but give a hint to the user
+#
+install:
+	@echo ""
+	@echo "The CP2K executable is $(foreach v, $(VERSION), $(EXEDIR)/cp2k.$(v))"
+	@echo ""
+OTHER_HELP += "install : Print installation help"
+
+#
+# delete the intermediate files, but not the libraries and executables, or created directories.
+# Most useful to save space on the disk or e.g. for recompiles with PGO that still needs the .gcda files in the objdir
+#
+# To avoid printing out all non-gcda files within a directory with 'make clean',
+# a list of all non-gcda file extensions within a directory is first created with the get_extensions macro,
+# and a wildcard expression is then used to remove the appropriate files
+# cleaning stuff ============================================================
+define get_extensions
+	$(shell test -d $(1) && find $(1) -type f -name "*.*" ! -name "*.gcda" | sed 's|.*\.||' | sort -u)
+endef
+clean:
+	@echo rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(ARCH)/$(v))
+	@$(foreach v, $(VERSION), $(foreach ext, $(call get_extensions, $(MAINOBJDIR)/$(ARCH)/$(v)/), $(shell rm -rf $(MAINOBJDIR)/$(ARCH)/$(v)/*.$(ext))))
+	rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(ARCH)/$(v))
+OTHER_HELP += "clean : Remove intermediate object and mod files, but not the libraries and executables, for given ARCH and VERSION"
+
+# The Intel compiler creates a corresponding .dbg file for each executable when static linking of the Intel MPI library is requested (flag -static_mpi)
+# and also potential soft links (.popt and .sopt files) have to be cleaned
+execlean:
+	rm -rf $(foreach v, $(VERSION), $(EXEDIR)/*.$(v) $(EXEDIR)/*.$(v).dbg) $(EXEDIR)/cp2k.[ps]opt
+OTHER_HELP += "execlean : Remove the executables, for given ARCH and VERSION"
+
+#
+# delete the intermediate files, the programs and libraries and anything that might be in the objdir or libdir directory
+# Use this if you want to fully rebuild an executable (for a given compiler and or VERSION)
+#
+realclean: extclean clean execlean
+	rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(ARCH)/$(v))
+	rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(ARCH)/$(v))
+OTHER_HELP += "realclean : Remove all files for given ARCH and VERSION"
+
+testclean:
+	rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(ARCH)/$(v)/TEST-*)
+OTHER_HELP += "testclean : Remove all TEST-* files for given ARCH and VERSION"
+
+testrealclean: testclean
+	rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(ARCH)/$(v)/LAST-*)
+OTHER_HELP += "testrealclean : Remove all LAST-* and TEST-* files for given ARCH and VERSION"
+
+#
+# Remove all files from previous builds
+#
+distclean: precommitclean fprettyclean doxifyclean testrealclean
+	rm -rf $(DOXYGENDIR) $(MAINEXEDIR) $(MAINOBJDIR) $(MAINLIBDIR) $(MAINTSTDIR)
+OTHER_HELP += "distclean : Remove all files from previous builds"
+
+# Prettyfier stuff ==========================================================
+vpath %.pretty $(PRETTYOBJDIR)
+
+fpretty: $(addprefix $(PRETTYOBJDIR)/, $(ALL_OBJECTS:.o=.pretty)) $(addprefix $(PRETTYOBJDIR)/, $(INCLUDED_SRC_FILES:.f90=.pretty_included))
+TOOL_HELP += "fpretty : Reformat all Fortran source files in a pretty way."
+
+fprettyclean:
+	-rm -rf $(PRETTYOBJDIR)
+TOOL_HELP += "fprettyclean : Remove prettify marker files and preprettify directories"
+
+$(PRETTYOBJDIR)/%.pretty: %.F $(DOXIFYOBJDIR)/%.doxified
+	@mkdir -p $(PRETTYOBJDIR)
+	cd $(dir $<); $(TOOLSRC)/prettify/prettify.py --do-backup --backup-dir=$(PRETTYOBJDIR) $(notdir $<)
+	@touch $@
+
+$(PRETTYOBJDIR)/%.pretty_included: %.f90 $(DOXIFYOBJDIR)/%.doxified_included
+	@mkdir -p $(PRETTYOBJDIR)
+	cd $(dir $<); $(TOOLSRC)/prettify/prettify.py --do-backup --backup-dir=$(PRETTYOBJDIR) $(notdir $<)
+	@touch $@
+
+$(PRETTYOBJDIR)/%.pretty: %.c $(DOXIFYOBJDIR)/%.doxified
+#   TODO: call indent here?
+	@mkdir -p $(PRETTYOBJDIR)
+	@touch $@
+
+$(PRETTYOBJDIR)/%.pretty: %.cpp $(DOXIFYOBJDIR)/%.doxified
+#   TODO: call indent here?
+	@mkdir -p $(PRETTYOBJDIR)
+	@touch $@
+
+# Doxyifier stuff ===========================================================
+vpath %.doxified $(DOXIFYOBJDIR)
+
+doxify: $(addprefix $(DOXIFYOBJDIR)/, $(ALL_OBJECTS:.o=.doxified)) $(addprefix $(DOXIFYOBJDIR)/, $(INCLUDED_SRC_FILES:.f90=.doxified_included))
+TOOL_HELP += "doxify : Autogenerate doxygen headers for subroutines"
+
+doxifyclean:
+	-rm -rf $(DOXIFYOBJDIR)
+TOOL_HELP += "doxifyclean : Remove doxify marker files"
+
+$(DOXIFYOBJDIR)/%.doxified: %.F
+	$(TOOLSRC)/doxify/doxify.sh $<
+	@mkdir -p $(DOXIFYOBJDIR)
+	@touch $@
+
+$(DOXIFYOBJDIR)/%.doxified_included: %.f90
+	$(TOOLSRC)/doxify/doxify.sh $<
+	@mkdir -p $(DOXIFYOBJDIR)
+	@touch $@
+
+$(DOXIFYOBJDIR)/%.doxified: %.c
+	@mkdir -p $(DOXIFYOBJDIR)
+	@touch $@
+
+$(DOXIFYOBJDIR)/%.doxified: %.cpp
+	@mkdir -p $(DOXIFYOBJDIR)
+	@touch $@
+
+# doxygen stuff =============================================================
+doxygenclean:
+	-rm -rf $(CP2KHOME)/doxygen
+TOOL_HELP += "doxygenclean : Remove the generated doxygen documentation"
+
+doxygen: doxygenclean
+	$(TOOLSRC)/doxify/generate_doxygen.sh
+TOOL_HELP += "doxygen : Generate the doxygen documentation"
+
+# Precommit stuff ===========================================================
+pretty: precommit
+TOOL_HELP += "pretty : Alias for precommit."
+
+precommit:
+	$(TOOLSRC)/precommit/precommit.py --allow-modifications
+TOOL_HELP += "precommit : Run precommit checks."
+
+precommitclean:
+	-rm -rf $(PRECOMMITDIR)
+TOOL_HELP += "precommitclean : Remove temporary files from precommit checks."
+
+# pre-commit script for manual execution ====================================
+
+pre-commit:
+	@$(TOOLSRC)/pre-commit-install.sh
+	@$(CP2KHOME)/.pre-commit-env/bin/pre-commit run -a
+
+TOOL_HELP += "pre-commit : Install pre-commit tools, register git hooks and run a full pre-commit check"
+
+pre-commit-clean:
+	-@$(CP2KHOME)/.pre-commit-env/bin/pre-commit uninstall
+	-@$(CP2KHOME)/.pre-commit-env/bin/pre-commit clean
+	-rm -rf $(CP2KHOME)/.pre-commit-env
+TOOL_HELP += "pre-commit-clean : Uninstall git hooks, drop the pre-commit tool cache and remove its environment"
+
+# data stuff ================================================================
+data: data/POTENTIAL
+	@:
+
+data/POTENTIAL: data/GTH_POTENTIALS data/HF_POTENTIALS data/NLCC_POTENTIALS data/ALL_POTENTIALS
+	@echo "(re-)generating $@ ..."
+	@cat $^ > $@
+
+OTHER_HELP += "data : (re-)generate merged data files (e.g. data/POTENTIALS)"
+
+# automatic dependency generation ===========================================
+MAKEDEPMODE = "normal"
+ifeq ($(HACKDEP),yes)
+MAKEDEPMODE = "hackdep"
+else
+	ifneq ($(MC),)
+	MAKEDEPMODE = "mod_compiler"
+	endif
+endif
+
+# this happens on stage 3
+makedep: $(ALL_SRC_FILES) $(ALL_PKG_FILES) dirs
+ifeq ($(LD_SHARED),)
+	@echo "Removing stale archives for $(ONEVERSION) ... "
+	@$(TOOLSRC)/build_utils/check_archives.py $(firstword $(AR)) $(SRCDIR) $(LIBDIR)
+endif
+	@echo "Resolving dependencies for $(ONEVERSION) ... "
+	@$(TOOLSRC)/build_utils/makedep.py $(OBJDIR)/all.dep cp2k $(MODDEPS) $(MAKEDEPMODE) $(ARCHIVE_EXT) $(SRCDIR) $(OBJ_SRC_FILES)
+
+# on stage 4, load the rules generated by makedep.py
+ifeq ($(INCLUDE_DEPS), true)
+include $(OBJDIR)/all.dep
+endif
+
+
+# ================= Stuff need for compiling (stage 4) ======================
+# These rules are executed in a recursive call to make -C $(OBJDIR)
+# The change of $(CURDIR) allows to find targets without abs paths and vpaths.
+
+
+### Slave rules ###
+vpath %.F     $(ALL_SRC_DIRS)
+vpath %.h     $(ALL_SRC_DIRS)
+vpath %.f90   $(ALL_SRC_DIRS)
+vpath %.cu    $(ALL_SRC_DIRS)
+vpath %.c     $(ALL_SRC_DIRS)
+vpath %.cpp   $(ALL_SRC_DIRS)
+
+#
+# Add additional dependency of cp2k_info.F to git-HEAD.
+# Ensuring that cp2k prints the correct source code revision number in its banner.
+#
+GIT_REF := ${MAINOBJDIR}/git-ref
+
+# use a force (fake) target to always rebuild this file but have Make consider this updated
+# iff it was actually rewritten (a .PHONY target is always considered new)
+$(GIT_REF): FORCE
+	echo $(REVISION) > "$@.tmp"
+	@cmp "$@.tmp" "$@" || mv -f "$@.tmp" "$@"
+
+FORCE: ;
+
+cp2k_info.o: $(GIT_REF)
+
+# Add some practical metadata about the build.
+FCFLAGS += -D__COMPILE_ARCH="\"$(ARCH)\""\
+        -D__COMPILE_DATE="\"$(shell date)\""\
+        -D__COMPILE_HOST="\"$(shell hostname 2>/dev/null || hostnamectl --transient)\""\
+        -D__COMPILE_REVISION="\"$(strip $(REVISION))\""\
+        -D__DATA_DIR="\"$(DATA_DIR)\""
+
+# $(FCLOGPIPE) can be used to store compiler output, e.g. warnings, for each F-file separately.
+# This is used e.g. by the convention checker.
+
+FYPPFLAGS ?= -n
+
+%.o: %.F
+	$(TOOLSRC)/build_utils/fypp $(FYPPFLAGS) $< $*.F90
+	$(FC) -c $(FCFLAGS) -D__SHORT_FILE__="\"$(subst $(SRCDIR)/,,$<)\"" -I'$(dir $<)' $(OBJEXTSINCL) $*.F90 $(FCLOGPIPE)
+
+%.o: %.c
+	$(CC) -c $(CFLAGS) $<
+
+%.o: %.cu
+	$(OFFLOAD_CC) -c $(OFFLOAD_FLAGS) $<
+
+# Disable built-in rules for C++.
+%.o: %.cc
+	@echo "Error: C++ is not supported: $<"; false
+
+%.o: %.cpp
+	@echo "Error: C++ is not supported: $<"; false
+
+%.o: %.C
+	@echo "Error: C++ is not supported: $<"; false
+
+# Begrudgingly tolerated because PyTorch has no C API.
+torch_c_api.o: torch_c_api.cpp
+	$(CXX) -c $(CXXFLAGS) $<
+
+ifneq ($(LIBDIR),)
+$(LIBDIR)/%:
+ifneq ($(LD_SHARED),)
+	@echo "Creating shared library $@"
+	@$(LD_SHARED) $(LDFLAGS) -o $(@:.a=.so) $^ $(LIBS)
+else
+	@echo "Updating archive $@"
+	@$(AR) $@ $?
+endif
+ifneq ($(RANLIB),)
+	@$(RANLIB) $@
+endif
+endif
+
+# module compiler magic =====================================================
+ifeq ($(MC),)
+#
+# here we cheat... this tells make that .mod can be generated from .o (this holds in CP2K) by doing nothing
+# it avoids recompilation if .o is more recent than .F, but .mod is older than .F
+# (because it didn't change, as e.g. g95 can do)
+#
+# this is problematic if the module names are uppercase e.g. KINDS.mod (because this rule expands to kinds.mod)
+#
+%.mod: %.o
+	@true
+else
+#
+# if MC is defined, it is our 'module compiler' which generates the .mod file from the source file
+# it is useful in a two-stage compile.
+#
+%.mod: %.F
+	$(MC) -c $(FCFLAGS) -D__SHORT_FILE__="\"$(subst $(SRCDIR)/,,$<)\"" $<
+endif
+
+#EOF

README.md

@@ -1,85 +1,69 @@
 # CP2K
 
-[![Release Status][release-badge]][release-link] [![Debian Status][debian-badge]][debian-link]
-[![Fedora Status][fedora-badge]][fedora-link] [![Ubuntu Status][ubuntu-badge]][ubuntu-link]
-[![Homebrew Status][homebrew-badge]][homebrew-link] [![Docker Status][docker-badge]][docker-link]
-[![Spack Status][spack-badge]][spack-link] [![Conda Status][conda-badge]][conda-link]
+CP2K is a quantum chemistry and solid state physics software package that can
+perform atomistic simulations of solid state, liquid, molecular, periodic,
+material, crystal, and biological systems. CP2K provides a general framework for
+different modeling methods such as DFT using the mixed Gaussian and plane waves
+approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2,
+RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force
+fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics,
+metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level
+spectroscopy, energy minimization, and transition state optimization using NEB
+or dimer method.
 
-CP2K is a quantum chemistry and solid state physics software package that can perform atomistic
-simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
-CP2K provides a general framework for different modeling methods such as DFT using the mixed
-Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFT, MP2, RPA, GW,
-tight-binding (xTB, DFTB), semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical
-force fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics,
-Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization,
-and transition state optimization using NEB or dimer method.
-
-CP2K is written in Fortran 2008 and can be run efficiently in parallel using a combination of
-multi-threading, MPI, and GPU acceleration (CUDA for NVIDIA GPUs, HIP/ROCm for AMD GPUs, and
-OpenCL).
+CP2K is written in Fortran 2008 and can be run efficiently in parallel using
+a combination of multi-threading, MPI, and CUDA.
 
 ## Downloading CP2K source code
 
 To clone the current master (development version):
 
 ```shell
-git clone https://github.com/cp2k/cp2k.git cp2k
+git clone --recursive https://github.com/cp2k/cp2k.git cp2k
 ```
 
+Note the `--recursive` flag that is needed because CP2K uses git submodules.
+
 To clone a release version v*x.y*:
 
 ```shell
 git clone -b support/vx.y --recursive https://github.com/cp2k/cp2k.git cp2k
 ```
 
-For more information on downloading CP2K, see [Downloading CP2K](https://www.cp2k.org/download). For
-help on git, see [Git Tips & Tricks](https://github.com/cp2k/cp2k/wiki/Git-Tips-&-Tricks).
+For more information on downloading CP2K, see [Downloading CP2K](https://www.cp2k.org/download).
+For help on git, see [Git Tips & Tricks](https://github.com/cp2k/cp2k/wiki/Git-Tips-&-Tricks).
 
 ## Install CP2K
 
-CP2K manual provides installation instructions for below available methods:
+The easiest way to build CP2K with all of its dependencies is as a [Docker container](./tools/docker/README.md).
 
-- [Build from Source](https://manual.cp2k.org/trunk/getting-started/build-from-source.html)
-- [Build with Spack](https://manual.cp2k.org/trunk/getting-started/build-with-spack.html)
-- [Install from Distribution](https://manual.cp2k.org/trunk/getting-started/distributions.html)
-
-For building CP2K from scratch, including GPU acceleration for NVIDIA (CUDA), AMD (HIP/ROCm), or
-OpenCL devices, also see the [installation instructions](./INSTALL.md).
+For building CP2K from scratch see the [installation instructions](./INSTALL.md).
 
 ## Links
 
-- [CP2K.org](https://www.cp2k.org) for showcases of scientific work, tutorials, exercises,
-  presentation slides, etc.
-- [The manual](https://manual.cp2k.org/) with descriptions of all the keywords for the CP2K input
-  file
-- [The dashboard](https://dashboard.cp2k.org) to get an overview of the currently tested
-  architectures
-- [The Google group](https://groups.google.com/group/cp2k) to get help if you could not find an
-  answer in one of the previous links
-- [Acknowledgements](https://www.cp2k.org/funding) for list of institutions and grants that help to
-  fund the development of CP2K
+- [CP2K.org](https://www.cp2k.org)
+  for showcases of scientific work, tutorials, exercises, presentation slides, etc.
+- [The manual](https://manual.cp2k.org/)
+  with descriptions of all the keywords for the CP2K input file
+- [The dashboard](https://dashboard.cp2k.org)
+  to get an overview of the currently tested architectures
+- [The Google group](https://groups.google.com/group/cp2k) to get help if you
+  could not find an answer in one of the previous links
+- [Acknowledgements](https://www.cp2k.org/funding) for list of institutions and
+  grants that help to fund the development of CP2K
 
 ## Directory organization
 
-- [`src`](./src): The source code
+- [`arch`](./arch): Collection of definitions for different architectures and compilers
+- [`benchmarks`](./benchmarks): Inputs for benchmarks
 - [`data`](./data): Simulation parameters e.g. basis sets and pseudopotentials
+- [`exts`](./exts): Access to external libraries via GIT submodules
+- [`src`](./src): The source code
 - [`tests`](./tests): Inputs for tests and regression tests
 - [`tools`](./tools): Mixed collection of useful scripts related to cp2k
-- [`benchmarks`](./benchmarks): Inputs for benchmarks
 
-[conda-badge]: https://img.shields.io/conda/vn/conda-forge/cp2k
-[conda-link]: https://anaconda.org/conda-forge/cp2k
-[debian-badge]: https://img.shields.io/debian/v/cp2k
-[debian-link]: https://packages.debian.org/search?keywords=cp2k
-[docker-badge]: https://img.shields.io/docker/v/cp2k/cp2k?label=docker
-[docker-link]: https://hub.docker.com/r/cp2k/cp2k
-[fedora-badge]: https://img.shields.io/fedora/v/cp2k
-[fedora-link]: https://src.fedoraproject.org/rpms/cp2k
-[homebrew-badge]: https://img.shields.io/homebrew/v/cp2k
-[homebrew-link]: https://formulae.brew.sh/formula/cp2k
-[release-badge]: https://img.shields.io/github/v/release/cp2k/cp2k
-[release-link]: https://github.com/cp2k/cp2k/releases
-[spack-badge]: https://img.shields.io/spack/v/cp2k
-[spack-link]: https://packages.spack.io/package.html?name=cp2k
-[ubuntu-badge]: https://img.shields.io/ubuntu/v/cp2k
-[ubuntu-link]: https://packages.ubuntu.com/search?keywords=cp2k
+Additional directories created during build process:
+
+- `lib`: Libraries built during compilation
+- `obj`: Objects and other intermediate compilation-time files
+- `exe`: Where the executables will be located

README_cmake.md

@@ -0,0 +1,180 @@
+# Build cp2k with cmake
+
+This document regroups information about the cp2k cmake system. CMake is used to
+detect cp2k dependencies and configure the compilation process. Dependencies
+should be installed independently either with a distribution package manager,
+easybuild, or spack to name a few.
+
+It is easier to build and install all manually build dependencies in a single
+directory ideally where cp2k will also be installed. Cmake will have less
+difficulties to find the FindPACKAGE.cmake files and dependent libraries. CMake
+will also use environment variables such as ORNL_FFTW3_ROOT, etc. Usually a
+standard prefix is used in HPC environments. If known just add it in the
+cmake/cp2k_utils.cmake file.
+
+The cmake build system requires a minimum set of dependencies :
+
+- a c, C++, and fortran compiler (gcc, intel oneapi, AMD or nvidia SDK, xlf, etc...)
+- an MPI implementation
+- DBCSR.
+- openmp
+- any flavor of BLAS, LAPACK, SCALAPACK.
+- cmake of course
+
+Major vendors implementations of BLAS, LAPACK, and scalapack are supported. The
+build system was tested with MKL, cray libsci, openblas, flexiblas but it should
+also work with blis, or ATLAS. Corresponding findPACKAGE.cmake are included but
+they still need testing.
+
+Options turned on by default are CP2K_USE_LIBXSMM, CP2K_USE_FFTW3,
+CP2K_USE_LIBXC, CP2K_USE_COSMA, CP2K_USE_LIBINT2. Additionally MPI, DBCSR,
+OPENMP, SCALAPACK, and BLAS/LAPACK are mandatory and can not be turned off. the
+arguement `-DCP2K_USE_OPTION=ON, OFF` can be added to the cmake command line
+turn `ON` or `OFF` a specific option. The list of currently supported optional
+dependencies is
+
+- CP2K_USE_SIRIUS = OFF : add SIRIUS support to cp2k
+
+- CP2K_USE_FFTW3 = ON : add support of fftw3 (on by default)
+
+- CP2K_USE_ELPA = OFF : add elpa support (off by default) WARNING : Expect the
+  detection to fail at that stage
+
+- CP2K_USE_PEXSI = OFF
+
+- CP2K_USE_SUPERLU = OFF : detection should work but needs improvement
+
+- CP2K_USE_COSMA = ON : Add cosma dropin replacement for sclapack pdgemnm
+
+- CP2K_USE_LIBINT2 = ON : add libint2 support (detection works ok, module files
+  may not be found at compilation time though)
+
+- CP2K_USE_VORI = OFF : detection is fine compilation might fail at linking time
+  (investigating why)
+
+- CP2K_USE_QUIP = OFF
+
+- CP2K_USE_SPGLIB = ON : everything alright
+
+- CP2K_USE_LIBXC = ON : everything is fine, use pkgconfig by default (ideally
+  the library should be built with cmake, if so we can get rid off the
+  FindLibxc.cmake)
+
+- CP2K_USE_SPLA = OFF : enable spla off-loading capabilities (use cmake modules
+  to detect it)
+
+- CP2K_USE_METIS = OFF :
+
+- CP2K_USE_LIBXSMM = ON : use libxsmm library for small matrices operations.
+  detection based on pkg-config
+
+- CP2K_USE_ACCEL = NONE, CUDA, HIP : enable gpu support
+
+- CP2K_BLAS_VENDOR = MKL, SCI, OpenBLAS, FlexiBLAS, Armpl, auto : default is
+  auto. cmake will search for the most common blas / lapack implementations. If
+  possible indicate which implementation you are using.
+
+- CP2K_SCALAPACK_VENDOR - MKL, SCI, GENERIC : similar to the option previous
+  option but for scalapack
+
+- CP2K_BLAS_THREADING = sequential, openmp, etc... : leave the default value (or
+  use it at your own peril)
+
+- CP2K_BLAS_INTERFACE = 32 bits, 64 bits : size of the integers for the matrices
+  and vectors sizes. default 32 bits
+
+- CP2K_DEV_OPTIONS = OFF : enable developer options. the main purpose is for
+  debugging
+
+  - CP2K_USE_GRID_GPU = ON : turn on of gpu support for collocate integrate
+  - CP2K_USE_PW_GPU = ON, turn on or off gpu fft support
+  - CP2K_USE_DBM_GPU = ON turn on or off dbm gpu support
+
+It is also possible to compile CP2K with GPU support namely CUDA or HIP. To do
+so, add `-DCP2K_USE_ACCEL=CUDA,HIP -DCP2K_WITH_GPU=gpu_arch` to the cmake
+command line.
+
+While compiling CP2K with CUDA support should not pose problems (finding
+libcublas and libcufft might fail though with the nvidia hpc sdk), we should
+expect issues when compiling the hip support.
+
+ROCM 5.0.x is known to have a bug in the cmake configuration files. It is
+possible to go around this but at the expense of time. The build system was not
+tested with ROCM 5.1.x but this version shows performance regression and should
+be avoided. The Jiting capabilities of ROCM 5.2.x do not work properly which
+affects DBCSR. It is highly recommended to update ROCM to the latest version to
+avoid all these issues. CP2K can be built with ROCM 5.2.x but GPU support in
+dbcsr should be tunred off otherwise a crash should be expected.
+
+## Threading with blas and lapack
+
+CP2K expect by default a single threaded version of blas and lapack. The option
+`-DCP2K_BLAS_THREADING` can change this behavior. Be careful when tweaking this
+specific option as many implementations of blas / lapack are easier threaded or
+(exclusive) sequential but not both. I think the only exception to this is MKL.
+Also note that CP2K dependencies will most likely have the same issue (COSMA
+with cray-libsci for instance)
+
+## typical examples of cmake use
+
+The following list gives several examples of cmake command lines. Just add
+`-DCP2K_USE_SIRIUS=ON` to add support of SIRIUS in cp2k
+
+`shell cmake -DCP2K_INSTALL_PREFIX=/myprefix ..`
+
+then
+
+`shell make`
+
+- MKL
+
+the command line is
+
+````shell cmake -DCP2K_INSTALL_PREFIX=/myprefix -DCP2K_BLAS_VENDOR=MKL
+-DCP2K_SCALAPACK_VENDOR=MKL ..```
+
+- Cray environments (with cray-libsci)
+
+```shell
+MPICC=cc MPICXX=CC cmake -DCP2K_INSTALL_PREFIX=/myprefix
+-DCP2K_BLAS_VENDOR=SCI -DCP2K_SCALAPACK_VENDOR=SCI .. ```
+
+## CUDA / HIP
+
+Let us consider the case where openblas and netlib scalapack are installed
+(openmpi or mpich)
+
+```shell
+cmake -DCP2K_INSTALL_PREFIX=/myprefix -DCP2K_BLAS_VENDOR=openblas
+-DCP2K_SCALAPACK_VENDOR=GENERIC -DCP2K_USE_ACCEL=CUDA -DCP2K_WITH_GPU=A100 ..```
+
+if HIP is needed than
+
+```shell
+cmake -DCP2K_INSTALL_PREFIX=/myprefix -DCP2K_BLAS_VENDOR=openblas
+-DCP2K_SCALAPACK_VENDOR=GENERIC -DCP2K_USE_ACCEL=HIP -DCP2K_WITH_GPU=Mi250 ..```
+
+## troubleshooting
+
+This build system is relatevily stable and was tested on Cray, IBM, and redhat
+like distributions. However it is not perfect and problems will show up, that's
+why the two build systems will be available. We encourage the user to test the
+build system just reporting the output of 'cmake ..' is already beneficial.
+
+The best way to report these problems is to open an issue including the cmake
+command line, error message, and operating systems.
+
+What is known to fail sometimes
+
+- Nvidia hpc sdk : The location of the cuda maths libraries has changed
+recently. While CUDA support will be detected, the cuda maths libraries may not.
+
+- HIP : CMAKE support of ROCM is still under development and is known to fail
+from time to time. Update to ROCM 5.3.x or above to solve the issue.
+
+- BLAS / LAPACK / SCALAPACK : use the options 'CP2K_BLAS_VENDOR' and
+'CP2K_SCALPACK_VENDOR' if you know that 'MKL' or 'SCI' (cray libsci) are
+present. '-DCP2k_BLAS_VENDOR=OpenBLAS' will also help cmake to find OpenBLAS if
+it is used. Detecting the scalapack library might also fail if the user
+environment is not properly set up.
+````

REVISION

@@ -0,0 +1 @@
+git:b888bd8

arch/CRAY-XC40-cce.psmp

@@ -0,0 +1,24 @@
+# Alfio Lazzaro (alfio.lazzaro@hpe.com)
+# Tested with CCE 12.0.3 (required at least 12.0.1)
+
+# Set CP2K_LIBS to CP2K dependencies
+
+CC       = cc
+FC       = ftn
+# -M E7212: promote to error the warning `Variable XXX is used before it is defined.`
+#FC      += -M E7212 -M E7208
+LD       = ftn
+AR       = ar -r
+DFLAGS   = -D__FFTW3 -D__parallel -D__SCALAPACK -D__FORCE_USE_FAST_MATH
+# DFLAGS  += -D__LIBXSMM
+DFLAGS  += -D__LIBINT -D__MAX_CONTR=4
+DFLAGS  += -D__LIBXC
+CFLAGS   = $(DFLAGS) -O2 -fopenmp -fopenmp-simd
+FCFLAGS  = $(DFLAGS) -O2 -emf -ffree -homp
+# FCFLAGS += -I${CP2K_LIBS}/libxsmm/include
+FCFLAGS += -I${CP2K_LIBS}/libint-lmax-5/include
+FCFLAGS += -I${CP2K_LIBS}/libxc/include
+LDFLAGS  = $(FCFLAGS)
+# LIBS    += -L${CP2K_LIBS}/libxsmm/lib -lxsmmf -lxsmm -ldl
+LIBS    += -L${CP2K_LIBS}/libint-lmax-5/lib -lint2
+LIBS    += -L${CP2K_LIBS}/libxc/lib -lxcf03 -lxc

arch/CRAY-XC40-gnu.psmp

@@ -0,0 +1,273 @@
+#!/bin/bash
+#
+# CP2K arch file for Cray-XC40 (Piz Daint, CSCS, multi-core partition)
+#
+# Tested with: GNU 11.2.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
+#              COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
+#              LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1,
+#              SIRIUS 7.3.2, SPGLIB 1.16.2
+#
+# Usage: Source this arch file and then run make as instructed.
+#        A full toolchain installation is performed as default.
+#        Replace or adapt the "module add" commands below if needed.
+#
+# Author: Matthias Krack (26.12.2022)
+#
+# \
+   if [ "${0}" = "${BASH_SOURCE}" ]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   if [ -n "${1}" ]; then \
+      gcc_version="${1}"; \
+   else \
+      gcc_version="11.2.0"; \
+   fi; \
+   module add daint-mc; \
+   module rm PrgEnv-cray; \
+   module add PrgEnv-gnu; \
+   module rm gcc; \
+   module add gcc/${gcc_version}; \
+   module add cray-fftw/3.3.8.10; \
+   echo "Expected setup:"; \
+   echo "   cray-mpich/7.7.18"; \
+   echo "   craype-broadwell"; \
+   echo "   daint-mc/21.09"; \
+   echo "   craype/2.7.10"; \
+   echo "   cray-libsci/20.09.1"; \
+   echo "   PrgEnv-gnu/6.0.10"; \
+   echo "   gcc/${gcc_version}"; \
+   echo "   cray-fftw/3.3.8.10"; \
+   module list; \
+   module -f save cp2k_mc_gnu_psmp; \
+   echo "To load the required modules in your batch job script, use:"; \
+   echo "   module restore cp2k_mc_gnu_psmp"; \
+   cd tools/toolchain; \
+   ./install_cp2k_toolchain.sh -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
+   cd ../..; \
+   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
+   source ${PWD}/tools/toolchain/install/setup; \
+   printf "done\n"; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   echo "or build CP2K as a library with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
+   return
+
+# Set options
+DO_CHECKS      := no
+USE_COSMA      := 2.6.2
+USE_ELPA       := 2022.11.001
+USE_LIBINT     := 2.6.0
+USE_LIBPEXSI   := 1.2.0
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.0.0
+USE_LIBXSMM    := 1.17
+USE_PLUMED     := 2.8.1
+#USE_QUIP       := 0.9.10
+USE_SIRIUS     := 7.3.2
+USE_SPGLIB     := 1.16.2
+# Only needed for SIRIUS
+LIBVDWXC_VER   := 0.4.0
+SPFFT_VER      := 1.0.6
+SPLA_VER       := 1.5.4
+HDF5_VER       := 1.12.0
+# Only needed for LIBPEXSI
+SCOTCH_VER     := 6.0.0
+SUPERLU_VER    := 6.1.0
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := cc
+FC             := ftn
+LD             := ftn
+AR             := ar -r
+
+# cc, CC, and ftn include already the proper -march flag
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__SCALAPACK
+DFLAGS         += -D__FFTW3
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   USE_GSL        := 2.7
+   LIBS           += $(PLUMED_LIB)/libplumed.a
+endif
+
+ifneq ($(USE_ELPA),)
+   USE_ELPA       := $(strip $(USE_ELPA))
+   TARGET         := cpu
+   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
+   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
+   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+   DFLAGS         += -D__ELPA
+   LIBS           += $(ELPA_LIB)/libelpa.a
+endif
+
+ifneq ($(USE_QUIP),)
+   USE_QUIP       := $(strip $(USE_QUIP))
+   QUIP_INC       := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
+   QUIP_LIB       := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
+   CFLAGS         += -I$(QUIP_INC)
+   DFLAGS         += -D__QUIP
+   LIBS           += $(QUIP_LIB)/libquip_core.a
+   LIBS           += $(QUIP_LIB)/libatoms.a
+   LIBS           += $(QUIP_LIB)/libFoX_sax.a
+   LIBS           += $(QUIP_LIB)/libFoX_common.a
+   LIBS           += $(QUIP_LIB)/libFoX_utils.a
+   LIBS           += $(QUIP_LIB)/libFoX_fsys.a
+endif
+
+ifneq ($(USE_LIBPEXSI),)
+   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
+   SCOTCH_VER     := $(strip $(SCOTCH_VER))
+   SUPERLU_VER    := $(strip $(SUPERLU_VER))
+   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
+   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
+   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
+   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
+   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
+   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
+   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
+   DFLAGS         += -D__LIBPEXSI
+   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
+   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
+   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
+   LIBS           += $(SCOTCH_LIB)/libptscotch.a
+   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
+   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
+   LIBS           += $(SCOTCH_LIB)/libscotch.a
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   LIBS           += $(LIBVORI_LIB)/libvori.a
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   LIBS           += $(LIBXC_LIB)/libxcf03.a
+   LIBS           += $(LIBXC_LIB)/libxc.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   LIBS           += $(LIBINT_LIB)/libint2.a
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   LIBS           += $(SPGLIB_LIB)/libsymspg.a
+endif
+
+ifneq ($(USE_LIBXSMM),)
+   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
+   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
+   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
+   CFLAGS         += -I$(LIBXSMM_INC)
+   DFLAGS         += -D__LIBXSMM
+   LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
+   LIBS           += $(LIBXSMM_LIB)/libxsmm.a
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   HDF5_VER       := $(strip $(HDF5_VER))
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SPFFT_VER      := $(strip $(SPFFT_VER))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
+   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
+   SPLA_VER       := $(strip $(SPLA_VER))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
+   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
+   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SPFFT_INC)
+   CFLAGS         += -I$(SPLA_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__HDF5
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SPFFT
+   DFLAGS         += -D__SPLA
+   DFLAGS         += -D__SIRIUS
+   LIBS           += $(SIRIUS_LIB)/libsirius.a
+   LIBS           += $(SPLA_LIB)/libspla.a
+   LIBS           += $(SPFFT_LIB)/libspfft.a
+   LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+   LIBS           += $(HDF5_LIB)/libhdf5.a
+endif
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+   LIBS           += $(COSMA_LIB)/libcosma.a
+   LIBS           += $(COSMA_LIB)/libcosta_prefixed_scalapack.a
+   LIBS           += $(COSMA_LIB)/libcosta.a
+endif
+
+ifneq ($(USE_GSL),)
+   USE_GSL        := $(strip $(USE_GSL))
+   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
+   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
+   CFLAGS         += -I$(GSL_INC)
+   DFLAGS         += -D__GSL
+   LIBS           += $(GSL_LIB)/libgsl.a
+endif
+
+CFLAGS         += $(DFLAGS)
+
+FCFLAGS        := $(CFLAGS)
+ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
+   FCFLAGS        += -fallow-argument-mismatch
+endif
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+LDFLAGS        := $(FCFLAGS) -static
+
+LIBS           += -lz -ldl -lstdc++
+
+# End

arch/CRAY-XC40-intel-minimal.psmp

@@ -0,0 +1,62 @@
+#!/bin/bash
+#
+# CP2K (Intel/MKL x86_64) minimal arch file for CRAY XC40
+#
+# Tested with: Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.3.0
+#              on Cray XC40 (Piz Daint, CSCS, multi-core partition)
+
+# Author: Matthias Krack (25.02.2022)
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   module add daint-mc; \
+   module rm PrgEnv-cray; \
+   module add PrgEnv-intel; \
+   module rm intel; \
+   module add intel-classic; \
+   module list; \
+   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} realclean; \
+   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}; \
+   return
+
+CC        = cc
+FC        = ftn
+LD        = ftn
+AR        = ar -r
+
+CFLAGS    = -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback
+
+DFLAGS    = -D__FFTW3
+DFLAGS   += -D__MAX_CONTR=4
+DFLAGS   += -D__MKL
+DFLAGS   += -D__parallel
+DFLAGS   += -D__SCALAPACK
+
+FCFLAGS   = $(CFLAGS) $(DFLAGS)
+FCFLAGS  += -diag-disable=8291
+FCFLAGS  += -diag-disable=8293
+FCFLAGS  += -fpp
+FCFLAGS  += -free
+FCFLAGS  += -I$(MKLROOT)/include
+FCFLAGS  += -I$(MKLROOT)/include/fftw
+
+LDFLAGS   = $(FCFLAGS)
+LDFLAGS_C = -nofor-main
+
+MKL_LIB   = $(MKLROOT)/lib/intel64
+
+LIBS      = $(MKL_LIB)/libmkl_scalapack_lp64.a
+LIBS     += -Wl,--start-group
+LIBS     += $(MKL_LIB)/libmkl_intel_lp64.a
+LIBS     += $(MKL_LIB)/libmkl_sequential.a
+LIBS     += $(MKL_LIB)/libmkl_core.a
+LIBS     += $(MKL_LIB)/libmkl_blacs_intelmpi_lp64.a
+LIBS     += -Wl,--end-group
+
+# Required due to memory leak that occurs if high optimisations are used
+mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
+	$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<

arch/CRAY-XC50-gnu.psmp

@@ -0,0 +1,313 @@
+#!/bin/bash
+#
+# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
+#
+# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
+#              COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
+#              LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1,
+#              SIRIUS 7.3.2, SPGLIB 1.16.2
+#
+# Usage: Source this arch file and then run make as instructed.
+#        A full toolchain installation is performed as default.
+#        Replace or adapt the "module add" commands below if needed.
+#
+# Author: Matthias Krack (26.12.2022)
+#
+# \
+   if [ "${0}" = "${BASH_SOURCE}" ]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   if [ -n "${1}" ]; then \
+      gcc_version="${1}"; \
+   else \
+      gcc_version="9.3.0"; \
+   fi; \
+   module add daint-gpu; \
+   module rm PrgEnv-cray; \
+   module add PrgEnv-gnu; \
+   module rm gcc; \
+   module add gcc/${gcc_version}; \
+   module add cray-fftw/3.3.8.10; \
+   module add cudatoolkit; \
+   echo "Expected setup:"; \
+   echo "   cray-mpich/7.7.18"; \
+   echo "   craype-haswell"; \
+   echo "   daint-gpu/21.09"; \
+   echo "   craype/2.7.10"; \
+   echo "   cray-libsci/20.09.1"; \
+   echo "   PrgEnv-gnu/6.0.10"; \
+   echo "   gcc/${gcc_version}"; \
+   echo "   cray-fftw/3.3.8.10"; \
+   echo "   cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
+   module list; \
+   module -f save cp2k_gpu_gnu_psmp; \
+   echo "To load the required modules in your batch job script, use:"; \
+   echo "   module restore cp2k_gpu_gnu_psmp"; \
+   cd tools/toolchain; \
+   ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
+   cd ../..; \
+   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
+   source ${PWD}/tools/toolchain/install/setup; \
+   printf "done\n"; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   echo "or build CP2K as a library with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
+   return
+
+# Set options
+DO_CHECKS      := no
+USE_ACC        := yes
+USE_COSMA      := 2.6.2
+USE_ELPA       := 2022.11.001
+USE_LIBINT     := 2.6.0
+USE_LIBPEXSI   := 1.2.0
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.0.0
+USE_LIBXSMM    := 1.17
+USE_PLUMED     := 2.8.1
+#USE_QUIP       := 0.9.10
+USE_SIRIUS     := 7.3.2
+USE_SPGLIB     := 1.16.2
+# Only needed for SIRIUS
+LIBVDWXC_VER   := 0.4.0
+SPFFT_VER      := 1.0.6
+SPLA_VER       := 1.5.4
+HDF5_VER       := 1.12.0
+# Only needed for LIBPEXSI
+SCOTCH_VER     := 6.0.0
+SUPERLU_VER    := 6.1.0
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+GPUVER         := P100
+OFFLOAD_TARGET := cuda
+
+CC             := cc
+CXX            := CC
+OFFLOAD_CC     := nvcc
+FC             := ftn
+LD             := ftn
+AR             := ar -r
+
+# cc, CC, and ftn include already the proper -march flag
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__SCALAPACK
+DFLAGS         += -D__FFTW3
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+endif
+
+ifeq ($(USE_ACC), yes)
+   DFLAGS         += -D__DBCSR_ACC
+   DFLAGS         += -D__OFFLOAD_CUDA
+# Possibly no performance gain with PW_CUDA currently
+   DFLAGS         += -D__NO_OFFLOAD_PW
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   USE_GSL        := 2.7
+   LIBS           += $(PLUMED_LIB)/libplumed.a
+endif
+
+ifneq ($(USE_ELPA),)
+   USE_ELPA       := $(strip $(USE_ELPA))
+   TARGET         := nvidia
+   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
+   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
+   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+   DFLAGS         += -D__ELPA
+   ifeq ($(TARGET), nvidia)
+      DFLAGS         += -D__ELPA_NVIDIA_GPU
+   endif
+   LIBS           += $(ELPA_LIB)/libelpa.a
+endif
+
+ifneq ($(USE_QUIP),)
+   USE_QUIP       := $(strip $(USE_QUIP))
+   QUIP_INC       := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
+   QUIP_LIB       := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
+   CFLAGS         += -I$(QUIP_INC)
+   DFLAGS         += -D__QUIP
+   LIBS           += $(QUIP_LIB)/libquip_core.a
+   LIBS           += $(QUIP_LIB)/libatoms.a
+   LIBS           += $(QUIP_LIB)/libFoX_sax.a
+   LIBS           += $(QUIP_LIB)/libFoX_common.a
+   LIBS           += $(QUIP_LIB)/libFoX_utils.a
+   LIBS           += $(QUIP_LIB)/libFoX_fsys.a
+endif
+
+ifneq ($(USE_LIBPEXSI),)
+   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
+   SCOTCH_VER     := $(strip $(SCOTCH_VER))
+   SUPERLU_VER    := $(strip $(SUPERLU_VER))
+   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
+   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
+   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
+   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
+   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
+   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
+   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
+   DFLAGS         += -D__LIBPEXSI
+   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
+   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
+   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
+   LIBS           += $(SCOTCH_LIB)/libptscotch.a
+   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
+   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
+   LIBS           += $(SCOTCH_LIB)/libscotch.a
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   LIBS           += $(LIBVORI_LIB)/libvori.a
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   LIBS           += $(LIBXC_LIB)/libxcf03.a
+   LIBS           += $(LIBXC_LIB)/libxc.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   LIBS           += $(LIBINT_LIB)/libint2.a
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   LIBS           += $(SPGLIB_LIB)/libsymspg.a
+endif
+
+ifneq ($(USE_LIBXSMM),)
+   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
+   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
+   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
+   CFLAGS         += -I$(LIBXSMM_INC)
+   DFLAGS         += -D__LIBXSMM
+   LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
+   LIBS           += $(LIBXSMM_LIB)/libxsmm.a
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   HDF5_VER       := $(strip $(HDF5_VER))
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SPFFT_VER      := $(strip $(SPFFT_VER))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
+   SPLA_VER       := $(strip $(SPLA_VER))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
+   ifeq ($(USE_ACC), yes)
+      DFLAGS         += -D__OFFLOAD_GEMM
+      SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
+      SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
+      SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
+      SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
+   else
+      SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
+      SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
+      SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+      SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   endif
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SPFFT_INC)
+   CFLAGS         += -I$(SPLA_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__HDF5
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SPFFT
+   DFLAGS         += -D__SPLA
+   DFLAGS         += -D__SIRIUS
+   LIBS           += $(SIRIUS_LIB)/libsirius.a
+   LIBS           += $(SPLA_LIB)/libspla.a
+   LIBS           += $(SPFFT_LIB)/libspfft.a
+   LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+   LIBS           += $(HDF5_LIB)/libhdf5.a
+endif
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   ifeq ($(USE_ACC), yes)
+      USE_COSMA      := $(USE_COSMA)-cuda
+   endif
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+   LIBS           += $(COSMA_LIB)/libcosma.a
+   LIBS           += $(COSMA_LIB)/libcosta_prefixed_scalapack.a
+   LIBS           += $(COSMA_LIB)/libcosta.a
+   LIBS           += $(COSMA_LIB)/libTiled-MM.a
+endif
+
+ifneq ($(USE_GSL),)
+   USE_GSL        := $(strip $(USE_GSL))
+   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
+   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
+   CFLAGS         += -I$(GSL_INC)
+   DFLAGS         += -D__GSL
+   LIBS           += $(GSL_LIB)/libgsl.a
+endif
+
+CFLAGS         += $(DFLAGS)
+
+CXXFLAGS       := $(CFLAGS) -std=c++11
+
+OFFLOAD_FLAGS  := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
+
+FCFLAGS        := $(CFLAGS)
+ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
+   FCFLAGS        += -fallow-argument-mismatch
+endif
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+ifneq ($(CUDA_HOME),)
+   CUDA_LIB       := $(CUDA_HOME)/lib64
+   LDFLAGS        := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
+else
+   LDFLAGS        := $(FCFLAGS)
+endif
+
+LIBS           += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
+LIBS           += -lz -ldl -lpthread -lstdc++
+
+# End

arch/Darwin-gfortran.psmp

@@ -0,0 +1,18 @@
+# With GCC 4.9 or later, for gcc and gfortran
+# With a recent OpenMPI and scalapack installed
+# libxc is installed in LIBXC_INCLUDE_DIR / LIBXC_LIB_DIR
+# libint is installed in LIBINT_INCLUDE_DIR / LIBINT_LIB_DIR
+CC       = gcc
+FC       = mpif90
+LD       = mpif90
+AR       = ar -r
+RANLIB   = ranlib
+CFLAGS   = -O2 -fopenmp -g
+DFLAGS   = -D__parallel -D__SCALAPACK \
+           -D__NO_STATM_ACCESS -D__ACCELERATE -D__LIBXC -D__LIBINT
+FCFLAGS  = -I $(LIBXC_INCLUDE_DIR) -I $(LIBINT_INCLUDE_DIR) -fopenmp -O2 -g \
+           -funroll-loops -ftree-vectorize -ffree-form $(DFLAGS)
+LDFLAGS  = $(FCFLAGS)
+LIBS     = -framework Accelerate -lscalapack \
+           -L$(LIBXC_LIB_DIR) -lxcf03 -lxc \
+           -L$(LIBINT_LIB_DIR) -lint2

arch/Darwin-gfortran.ssmp

@@ -0,0 +1,16 @@
+# With GCC 4.9 or later, for gcc and gfortran
+# libxc is installed in LIBXC_INCLUDE_DIR / LIBXC_LIB_DIR
+# libint is installed in LIBINT_INCLUDE_DIR / LIBINT_LIB_DIR
+CC       = gcc
+FC       = gfortran
+LD       = gfortran
+AR       = ar -r
+RANLIB   = ranlib
+CFLAGS   = -O2 -fopenmp -g
+DFLAGS   = -D__NO_STATM_ACCESS -D__ACCELERATE -D__LIBXC -D__LIBINT
+FCFLAGS  = -I $(LIBXC_INCLUDE_DIR) -I $(LIBINT_INCLUDE_DIR) -fopenmp -funroll-loops \
+           -ftree-vectorize -ffree-form -O2 -g $(DFLAGS)
+LDFLAGS  = $(FCFLAGS)
+LIBS     = -framework Accelerate \
+           -L$(LIBXC_LIB_DIR) -lxcf03 -lxc \
+           -L$(LIBINT_LIB_DIR) -lint2

arch/Darwin-gnu-arm64.psmp

@@ -0,0 +1,307 @@
+#!/bin/bash
+#
+# CP2K Darwin arch file for a parallel arm64 binary
+# (https://www.cp2k.org/howto:compile_on_macos)
+#
+# Tested with: GNU 12.2.0, MPICH 4.0.3,
+#              ScaLAPACK 2.2.1, OpenBLAS 0.3.21, FFTW 3.3.10, LIBINT 2.6.0,
+#              LIBXC 6.0.0, SPGLIB 1.16.2, PLUMED 2.8.1,
+#              LIBVORI 220621, GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2
+# on an Apple M1 (macOS Ventura 13.1)
+#
+# Usage: Source this arch file and then run make as instructed.
+#
+# Author: Matthias Krack (21.12.2022)
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   [[ -z "${mpi_implementation}" ]] && mpi_implementation="mpich"; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   if $(command -v brew >/dev/null 2>&1); then \
+      brew install cmake; \
+      brew install coreutils; \
+      brew install gcc; \
+      brew install gsed; \
+      brew install pkg-config; \
+      brew install wget; \
+   else \
+      echo "ERROR: Homebrew installation not found"; \
+      echo '  Run: /bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"'; \
+      cd ../..; \
+      return 1; \
+   fi; \
+   ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-cmake=system --with-gcc=system --with-${mpi_implementation} --with-elpa=no --with-libxsmm=no --with-pexsi=no --with-quip=no; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   return
+
+# Set options
+DO_CHECKS      := no
+SHARED         := no
+TARGET_CPU     := native
+USE_COSMA      := 2.6.2
+USE_FFTW       := 3.3.10
+USE_LIBINT     := 2.6.0
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.0.0
+USE_OPENBLAS   := 0.3.21
+USE_PLUMED     := 2.8.1
+USE_SCALAPACK  := 2.2.1
+USE_SIRIUS     := 7.3.2
+USE_SPGLIB     := 1.16.2
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := mpicc
+FC             := mpif90
+LD             := mpif90
+AR             := ar -r -s
+
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__SCALAPACK
+DFLAGS         += -D__HAS_IEEE_EXCEPTIONS
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+DFLAGS         += -D__NO_STATM_ACCESS
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+ifeq ($(SHARED), yes)
+   LD_SHARED      := $(FC) -shared
+   CFLAGS         += -fPIC
+   LDFLAGS        := -Wl,--enable-new-dtags
+   CP2K_LIB       := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
+   LDFLAGS        += -Wl,-rpath,$(CP2K_LIB)
+   LDFLAGS        += -Wl,-rpath,$(CP2K_LIB)/exts/dbcsr
+endif
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+   FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+#  FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_GSL        := 2.7
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
+   else
+      LIBS           += $(PLUMED_LIB)/libplumed.a
+   endif
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
+   else
+      LIBS           += $(LIBVORI_LIB)/libvori.a
+   endif
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
+   else
+      LIBS           += $(LIBXC_LIB)/libxcf03.a
+      LIBS           += $(LIBXC_LIB)/libxc.a
+   endif
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
+   else
+      LIBS           += $(LIBINT_LIB)/libint2.a
+      LIBS           += $(LIBINT_LIB)/libint2.a
+   endif
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
+   else
+      LIBS           += $(SPGLIB_LIB)/libsymspg.a
+   endif
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_GSL        := 2.7
+   HDF5_VER       := 1.12.0
+   LIBVDWXC_VER   := 0.4.0
+   SPFFT_VER      := 1.0.6
+   SPLA_VER       := 1.5.4
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   HDF5_VER       := $(strip $(HDF5_VER))
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SPFFT_VER      := $(strip $(SPFFT_VER))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
+   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
+   SPLA_VER       := $(strip $(SPLA_VER))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
+   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
+   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SPFFT_INC)
+   CFLAGS         += -I$(SPLA_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__HDF5
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SPFFT
+   DFLAGS         += -D__SPLA
+   DFLAGS         += -D__SIRIUS
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
+      LIBS           += -Wl,-rpath,$(SPLA_LIB) -L$(SPLA_LIB) -lspla
+      LIBS           += -Wl,-rpath,$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
+      LIBS           += -Wl,-rpath,$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
+      LIBS           += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
+   else
+      LIBS           += $(SIRIUS_LIB)/libsirius.a
+      LIBS           += $(SPLA_LIB)/libspla.a
+      LIBS           += $(SPFFT_LIB)/libspfft.a
+      LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+      LIBS           += $(HDF5_LIB)/libhdf5.a
+   endif
+endif
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta_prefixed_scalapack -lcosta
+   else
+      LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+      LIBS           += $(COSMA_LIB)/libcosma.a
+      LIBS           += $(COSMA_LIB)/libcosta_prefixed_scalapack.a
+      LIBS           += $(COSMA_LIB)/libcosta.a
+   endif
+endif
+
+ifneq ($(USE_FFTW),)
+   USE_FFTW       := $(strip $(USE_FFTW))
+   FFTW_INC       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
+   FFTW_LIB       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
+   CFLAGS         += -I$(FFTW_INC)
+   DFLAGS         += -D__FFTW3
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3
+   else
+      LIBS           += $(FFTW_LIB)/libfftw3_mpi.a
+      LIBS           += $(FFTW_LIB)/libfftw3_omp.a
+      LIBS           += $(FFTW_LIB)/libfftw3.a
+   endif
+endif
+
+ifneq ($(USE_SCALAPACK),)
+   SCALAPACK_LIB  := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack
+   else
+      LIBS           += $(SCALAPACK_LIB)/libscalapack.a
+   endif
+endif
+
+ifneq ($(USE_OPENBLAS),)
+   USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
+   OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
+   OPENBLAS_LIB   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
+   CFLAGS         += -I$(OPENBLAS_INC)
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas
+   else
+      LIBS           += $(OPENBLAS_LIB)/libopenblas.a
+   endif
+endif
+
+ifneq ($(USE_GSL),)
+   USE_GSL        := $(strip $(USE_GSL))
+   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
+   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
+   CFLAGS         += -I$(GSL_INC)
+   DFLAGS         += -D__GSL
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(GSL_LIB) -L$(GSL_LIB) -lgsl
+   else
+      LIBS           += $(GSL_LIB)/libgsl.a -llapack
+   endif
+endif
+
+CFLAGS         += $(DFLAGS)
+
+FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
+FCFLAGS        += -fallow-argument-mismatch
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+LDFLAGS        += $(FCFLAGS)
+
+LIBS           += -lz -ldl -lstdc++
+
+# End

arch/Darwin-gnu-arm64.ssmp

@@ -0,0 +1,168 @@
+#!/bin/bash
+#
+# CP2K Darwin arch file for a serial arm64 binary
+# (https://www.cp2k.org/howto:compile_on_macos)
+#
+# Tested with: GNU 12.2.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
+#              LIBXC 6.0.0, OpenBLAS 0.3.21, SPGLIB 1.16.2
+# on an Apple M1 (macOS Ventura 13.1)
+#
+# Usage: Source this arch file and then run make as instructed.
+#
+# Author: Matthias Krack (20.11.2022)
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   if $(command -v brew >/dev/null 2>&1); then \
+      brew install cmake; \
+      brew install coreutils; \
+      brew install gcc; \
+      brew install pkg-config; \
+      brew install wget; \
+   else \
+      echo "ERROR: Homebrew installation not found"; \
+      echo '  Run: /bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"'; \
+      cd ../..; \
+      return 1; \
+   fi; \
+   ./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-cmake=system --with-gcc=system --with-libxsmm=no; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   return
+
+# Set options
+DO_CHECKS      := no
+TARGET_CPU     := native
+USE_FFTW       := 3.3.10
+USE_LIBINT     := 2.6.0
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.0.0
+USE_OPENBLAS   := 0.3.21
+USE_SPGLIB     := 1.16.2
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := gcc
+CXX            := g++
+FC             := gfortran
+LD             := gfortran
+AR             := ar -r -s
+
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+DFLAGS         += -D__NO_STATM_ACCESS
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+   FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+#  FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   LIBS           += $(LIBVORI_LIB)/libvori.a
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   LIBS           += $(LIBXC_LIB)/libxcf03.a
+   LIBS           += $(LIBXC_LIB)/libxc.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   LIBS           += $(LIBINT_LIB)/libint2.a
+   LIBS           += $(LIBINT_LIB)/libint2.a
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   LIBS           += $(SPGLIB_LIB)/libsymspg.a
+endif
+
+ifneq ($(USE_FFTW),)
+   USE_FFTW       := $(strip $(USE_FFTW))
+   FFTW_INC       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
+   FFTW_LIB       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
+   CFLAGS         += -I$(FFTW_INC)
+   DFLAGS         += -D__FFTW3
+   LIBS           += $(FFTW_LIB)/libfftw3_omp.a
+   LIBS           += $(FFTW_LIB)/libfftw3.a
+endif
+
+ifneq ($(USE_OPENBLAS),)
+   USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
+   OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
+   OPENBLAS_LIB   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
+   CFLAGS         += -I$(OPENBLAS_INC)
+   LIBS           += $(OPENBLAS_LIB)/libopenblas.a
+endif
+
+CFLAGS         += $(DFLAGS)
+
+FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
+FCFLAGS        += -fallow-argument-mismatch
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+LDFLAGS        += $(FCFLAGS)
+
+LIBS           += -ldl -lstdc++
+
+# End

arch/Eiger-gfortran.psmp

@@ -0,0 +1,136 @@
+# === For the CSCS HPE Cray EX System Alps (Eiger) ====
+# Uses only libraries provided by CSCS in the cpeGNU environment.
+#
+# USAGE:
+# 1. source this arch file to load the required modules:
+#   source arch/Eiger-gfortran.psmp
+# 2. follow the printed instructions
+# 3. Optionally: use some of the options below to tune the installation
+# 4. To run a calculation: no module has to be loaded
+#
+# \
+  module load cpeGNU/21.12 ; \
+  module load \
+      cray-fftw \
+      ELPA/2021.11.001 \
+      libxsmm/1.17 \
+      libxc/5.1.7 \
+      Libint-CP2K/2.6.0 \
+      SIRIUS/7.3.1 \
+      spglib/1.16.3 \
+      libvori/210412 \
+      PLUMED/2.7.3 \
+      cray-mpich/8.1.12 \
+      ; \
+  module list ; \
+  module save cp2k_gfortran_psmp ; \
+  echo "Please check the output above for error messages!" ; \
+  echo "If everything is OK, build CP2K with:" ; \
+  echo "    make -j ARCH=Eiger-gfortran VERSION=psmp" ; \
+  echo "" ; \
+  echo "To load the required modules in your sbatch script, use:" ; \
+  echo "    module restore cp2k_gfortran_psmp" ; \
+  /usr/bin/test _`echo is_csh 2>/dev/null` != _is_csh && exit ; \
+  return
+
+# === OPTIONS ===
+# To disable/enable them add them to the make call:
+#   ex.: make -j ARCH=Eiger-gfortran VERSION=psmp USE_ELPA=0
+
+# NOTES:
+# Current versions of ELPA, SIRIUS, LIBVORI and PLUMED provided by CSCS on Eiger are too old to run
+# with the current development version of CP2K. The user should install these via the toolchain,
+# in case they should need these libraries.
+
+WITH_MKL=0
+
+USE_ELPA=0
+USE_LIBINT=1
+USE_SIRIUS=0 
+USE_SPGLIB=1
+USE_LIBVORI=0
+USE_PLUMED=0
+
+CHECKS=0
+
+# === PRE-PROCESSOR FLAGS (base) ===
+DFLAGS   = -D__parallel -D__SCALAPACK \
+           -D__FFTW3 \
+           -D__LIBXSMM \
+           -D__LIBXC
+
+# === LIBRARIES and MODULES ===
+
+LIBS    += -lfftw3 -lfftw3_omp
+
+LIBS    += -lxcf03 -lxc
+INCS    += -I$(EBROOTLIBXC)/include
+
+LIBS    += -lxsmmf -lxsmm -ldl
+INCS    += -I$(EBROOTLIBXSMM)/include
+
+ifeq ($(USE_ELPA),1)
+DFLAGS  += -D__ELPA
+LIBS    += -lelpa_openmp
+INCS    += -I$(ELPA_INCLUDE_DIR)/modules
+endif
+
+ifeq ($(USE_LIBINT),1)
+DFLAGS  += -D__LIBINT -D__MAX_CONTR=4
+LIBS    += -lint2 -lstdc++
+INCS    += -I$(EBROOTLIBINTMINCP2K)/include
+endif
+
+ifeq ($(USE_SIRIUS),1)
+DFLAGS  += -D__SIRIUS
+LIBS    += -lsirius
+INCS    += -I$(EBROOTSIRIUS)/include/sirius
+endif
+
+ifeq ($(USE_SPGLIB),1)
+DFLAGS  += -D__SPGLIB
+LIBS    += -lsymspg
+INCS    += -I$(EBROOTSPGLIB)/include
+endif
+
+ifeq ($(USE_LIBVORI),1)
+DFLAGS  += -D__LIBVORI
+LIBS    += $(EBROOTLIBVORI)/lib/libvori.a
+endif
+
+ifeq ($(USE_PLUMED),1)
+DFLAGS  += -D__PLUMED2
+LIBS    += -lplumed
+endif
+
+ifeq ($(WITH_MKL),1)
+LIBS    += -L/opt/intel/mkl/lib/intel64 -Wl,-rpath=/opt/intel/mkl/lib/intel64 \
+           -lmkl_scalapack_lp64 \
+           -Wl,--start-group \
+           -lmkl_gf_lp64 \
+           -lmkl_sequential \
+           -lmkl_core \
+           -lmkl_blacs_intelmpi_lp64 \
+           -Wl,--end-group
+INCS    += -I/opt/intel/mkl/include
+endif
+
+# === BINARIES (COMPILER, LINKER, ...) ===
+CC       = cc
+CXX      = CC
+FC       = ftn
+LD       = ftn
+AR       = ar -r
+
+# === COMPILER FLAGS ===
+AFLAGS   = $(DFLAGS) $(INCS) -g1 -fopenmp -O3 -funroll-loops
+FCFLAGS  = $(AFLAGS) -ffree-form -ffree-line-length-512 -fallow-argument-mismatch
+CFLAGS   = $(AFLAGS)
+CXXFLAGS = $(AFLAGS)
+LDFLAGS  = $(FCFLAGS)
+
+# -fallow-argument-mismatch: needed for (Cray-)MPICH and tightened interface requirements introduced in GCC-10
+
+ifeq ($(CHECKS),1)
+FCFLAGS    += -g -fcheck=bounds,do,recursion,pointer -Wconversion -fbacktrace
+endif

arch/FreeBSD-gfortran.psmp

@@ -0,0 +1,8 @@
+CC       = gcc
+FC       = mpif90
+LD       = mpif90
+AR       = ar -r
+DFLAGS   = -D__FFTW3 -D__NO_STATM_ACCESS -D__parallel -D__SCALAPACK
+FCFLAGS  = -O2 -fopenmp -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS)
+LDFLAGS  = $(FCFLAGS)
+LIBS     = -llapack -lblas -lscalapack -lfftw3 -lfftw3_omp -lmpich

arch/FreeBSD-gfortran.ssmp

@@ -0,0 +1,9 @@
+CC       = gcc
+FC       = gfortran
+LD       = gfortran
+AR       = ar -r
+DFLAGS   = -D__FFTW3 -D__NO_STATM_ACCESS
+FCFLAGS  = -O2 -fopenmp -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS)
+LDFLAGS  = $(FCFLAGS)
+LIBS     = -llapack -lblas -lfftw3 -lfftw3_omp
+

arch/Fugaku-fujitsu-minimal.psmp

@@ -0,0 +1,26 @@
+# arch file for CP2K on Fugaku with the Fujitsu compiler, with minimal dependencies.
+# RIKEN uses Spack to provide libraries.
+
+# XXX: you may have to append a hash, e.g., /3q6zoxs
+FFTW_DIR   := $(shell spack location -i fujitsu-fftw)
+
+CC          = mpifccpx
+CXX         = mpiFCCpx
+AR          = ar -r
+FC          = mpifrtpx
+LD          = mpiFCCpx
+DFLAGS      = -D__parallel -D__SCALAPACK
+DFLAGS     += -D__FFTW3
+FCFLAGS     = -Free -X08 -Kopenmp,SVE $(DFLAGS)
+FCFLAGS    += -I$(FFTW_DIR)/include
+CFLAGS      = -Kopenmp,SVE $(DFLAGS)
+CXXFLAGS    = -Kopenmp,SVE $(DFLAGS)
+LDFLAGS     = -SCALAPACK -SSL2 $(CXXFLAGS) --linkfortran
+
+# The libfftw.so provided by fj-fftw is missing the RPATH/RUNPATH to the compilers libfjcrt.so.1, add it explicitly to avoid a warning.
+LIBS       += -L$(FFTW_DIR)/lib -lfftw3 -lfftw3_omp -lfjcrt
+
+# the compiler runs out of memory when optimizing the following:
+mp2_eri.o: mp2_eri.F
+	$(TOOLSRC)/build_utils/fypp $(FYPPFLAGS) $< $*.F90
+	$(FC) -c $(FCFLAGS) -O0 -D__SHORT_FILE__="\"$(subst $(SRCDIR)/,,$<)\"" -I'$(dir $<)' $(OBJEXTSINCL) $*.F90 $(FCLOGPIPE)

arch/IBM-BGQ-MPI.psmp

@@ -0,0 +1,30 @@
+# The following settings are intended for IBM/BlueGene Q with
+# - ESSL library             essl/5.1 or later
+# - ESSL SMP library         esslsmp/5.1 or later
+# - LAPACK library           lapack/3.4.2 or later
+# - SCALAPACK library        scalapack/1.8.0 or later
+# - MASS library             mass/7.3 or later
+# Optional (if FFTW3 is requested)
+# - FFTW3 library            fftw/3.3.3 or later
+# WARNING: Check your own libraries and paths !
+#
+CC       = mpixlc
+FC       = mpixlf2003_r -qpreprocess
+LD       = mpixlf2003_r
+AR       = ar -r
+
+DFLAGS   = -D__AIX -D__FFTW3 -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
+FCFLAGS  = $(DFLAGS) -O3 -qhot -g -qsmp=omp -qstrict -qarch=qp -qtune=qp -qmaxmem=-1 \
+           -I/bgsys/ibm_essl/prod/opt/ibmmath/essl/5.1/include \
+           -I/bglocal/cn/pub/LAPACK/3.4.2/include -I/bglocal/cn/pub/FFTW/3.3.3/include
+
+LDFLAGS  = $(FCFLAGS) -Wl,--allow-multiple-definition
+
+LIBS    = -L/bglocal/cn/pub/FFTW/3.3.3/lib -lfftw3_mpi -lfftw3_omp -lfftw3 -lfftw3f_mpi -lfftw3f_omp -lfftw3f \
+          /bglocal/cn/pub/ScaLAPACK/1.8.0/lib/libscalapack.a /bglocal/cn/pub/BLACS/1.1/lib/libblacsF77init.a \
+          /bglocal/cn/pub/BLACS/1.1/lib/libblacsCinit.a /bglocal/cn/pub/BLACS/1.1/lib/libblacs.a \
+          /bglocal/cn/pub/LAPACK/3.4.2/lib/liblapack.a \
+          /bgsys/ibm_essl/prod/opt/ibmmath/essl/5.1/lib64/libesslbg.a \
+          /opt/ibmcmp/xlmass/bg/7.3/bglib64/libmass.a
+
+OBJECTS_ARCHITECTURE = machine_aix.o

arch/Isambard2-fujitsu-minimal.psmp

@@ -0,0 +1,52 @@
+# arch file for CP2K on Isambard2 with the Fujitsu compiler, with minimal dependencies.
+
+CC          = mpifcc
+CXX         = mpiFCC
+AR          = ar -r
+FC          = mpifrt
+LD          = mpifrt
+DFLAGS      = -D__parallel -D__SCALAPACK
+#DFLAGS     += -D__FFTW3
+FCFLAGS     = -Free -X08 -Kopenmp,SVE $(DFLAGS)
+CFLAGS      = -Kopenmp,SVE $(DFLAGS)
+CXXFLAGS    = -Kopenmp,SVE $(DFLAGS)
+LDFLAGS     = -SCALAPACK -SSL2 $(FCFLAGS)
+#LIBS       += -lfftw3 -lfftw3_omp
+
+# the compiler runs out of memory when optimizing the following:
+mp2_eri.o: mp2_eri.F
+	$(TOOLSRC)/build_utils/fypp $(FYPPFLAGS) $< $*.F90
+	$(FC) -c $(FCFLAGS) -O0 -D__SHORT_FILE__="\"$(subst $(SRCDIR)/,,$<)\"" -I'$(dir $<)' $(OBJEXTSINCL) $*.F90 $(FCLOGPIPE)
+
+# Note: the Fujitsu compiler still has a problem with some INTENT specifications in DBCSR and you may have to apply the following patch:
+#   diff --git a/exts/dbcsr/src/dist/dbcsr_dist_methods.F b/exts/dbcsr/src/dist/dbcsr_dist_methods.F
+#   index 38a5724e3..a3f242da4 100644
+#   --- a/exts/dbcsr/src/dist/dbcsr_dist_methods.F
+#   +++ b/exts/dbcsr/src/dist/dbcsr_dist_methods.F
+#   @@ -77,7 +77,7 @@ CONTAINS
+#             OPTIONAL                                        :: template
+#          INTEGER, INTENT(IN), OPTIONAL                      :: group
+#          INTEGER, DIMENSION(:, :), OPTIONAL, POINTER        :: pgrid
+#   -      INTEGER, DIMENSION(:), INTENT(IN), POINTER, CONTIGUOUS :: row_dist, col_dist
+#   +      INTEGER, DIMENSION(:), POINTER, CONTIGUOUS             :: row_dist, col_dist
+#          LOGICAL, INTENT(IN), OPTIONAL                      :: reuse_arrays
+#
+#          TYPE(dbcsr_mp_obj)                                 :: mp_env
+#   @@ -116,7 +116,7 @@ CONTAINS
+#             !! distribution
+#          TYPE(dbcsr_mp_obj), INTENT(IN)                     :: mp_env
+#             !! multiprocessing environment
+#   -      TYPE(array_i1d_obj), INTENT(IN)                    :: row_dist_block, col_dist_block
+#   +      TYPE(array_i1d_obj)                                :: row_dist_block, col_dist_block
+#          TYPE(array_i1d_obj), INTENT(IN), OPTIONAL          :: local_rows, local_cols
+#
+#          INTEGER, DIMENSION(:), POINTER, CONTIGUOUS         :: cont_row_dist, cont_col_dist, &
+#   @@ -145,7 +145,7 @@ CONTAINS
+#             !! distribution
+#          TYPE(dbcsr_mp_obj), INTENT(IN)                     :: mp_env
+#             !! multiprocessing environment
+#   -      INTEGER, DIMENSION(:), INTENT(IN), POINTER, CONTIGUOUS :: row_dist_block, col_dist_block
+#   +      INTEGER, DIMENSION(:), POINTER, CONTIGUOUS             :: row_dist_block, col_dist_block
+#          INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL, &
+#             POINTER, CONTIGUOUS                             :: local_rows, local_cols
+#          LOGICAL, OPTIONAL

arch/Linux-gnu-aarch64-static.ssmp

@@ -0,0 +1,159 @@
+#!/bin/bash
+#
+# CP2K (GNU aarch64) arch file for a serial static ARM64 binary
+#
+# Tested with: GNU 12.2.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
+#              LIBXC 6.0.0, OpenBLAS 0.3.21, SPGLIB 1.16.2
+#
+# Usage: Source this arch file and then run make as instructed.
+#
+# Author: Matthias Krack (15.12.2022)
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   ./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-gcc=system --with-cmake=system; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo "Further checks are performed, if DO_CHECKS=yes is added."; \
+   return
+
+# Set options
+DO_CHECKS      := no
+TARGET_CPU     := native
+USE_FFTW       := 3.3.10
+USE_LIBINT     := 2.6.0
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.0.0
+USE_OPENBLAS   := 0.3.21
+USE_SPGLIB     := 1.16.2
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := gcc
+CXX            := g++
+FC             := gfortran
+LD             := gfortran
+AR             := ar -r
+
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+#  CFLAGS_DEBUG   := -fsanitize=address
+   CFLAGS_DEBUG   := -fsanitize=leak
+   FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+   FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   LIBS           += $(LIBVORI_LIB)/libvori.a
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   LIBS           += $(LIBXC_LIB)/libxcf03.a
+   LIBS           += $(LIBXC_LIB)/libxc.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   LIBS           += $(LIBINT_LIB)/libint2.a
+   LIBS           += $(LIBINT_LIB)/libint2.a
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   LIBS           += $(SPGLIB_LIB)/libsymspg.a
+endif
+
+ifneq ($(USE_FFTW),)
+   USE_FFTW       := $(strip $(USE_FFTW))
+   FFTW_INC       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
+   FFTW_LIB       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
+   CFLAGS         += -I$(FFTW_INC)
+   DFLAGS         += -D__FFTW3
+   LIBS           += $(FFTW_LIB)/libfftw3_omp.a
+   LIBS           += $(FFTW_LIB)/libfftw3.a
+endif
+
+ifneq ($(USE_OPENBLAS),)
+   USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
+   OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
+   OPENBLAS_LIB   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
+   CFLAGS         += -I$(OPENBLAS_INC)
+   LIBS           += $(OPENBLAS_LIB)/libopenblas.a
+endif
+
+CFLAGS         += $(DFLAGS) $(CFLAGS_DEBUG)
+
+FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
+FCFLAGS        += -fallow-argument-mismatch
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+# The LeakSanitizer does not work with static linking
+ifeq ($(DO_CHECKS), yes)
+   LDFLAGS        += $(FCFLAGS)
+else
+   LDFLAGS        += $(FCFLAGS) -static
+endif
+
+LIBS           += -ldl -lstdc++
+
+# End

arch/Linux-gnu-aarch64.psmp

@@ -0,0 +1,369 @@
+#!/bin/bash
+#
+# CP2K (GNU aarch64) arch file for Linux clusters
+#
+# Tested with: GNU 12.2.0, MPICH 4.0.3,
+#              ScaLAPACK 2.2.1, OpenBLAS 0.3.21, FFTW 3.3.10, LIBINT 2.6.0,
+#              LIBXC 6.0.0, ELPA 2022.11.001, PLUMED 2.8.1, SPGLIB 1.16.2,
+#              LIBVORI 220621, GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2
+#
+# Usage: Source this arch file and then run make as instructed.
+#        A full toolchain installation is performed as default.
+#
+# Author: Matthias Krack (26.12.2022)
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   [[ -z "${mpi_implementation}" ]] && mpi_implementation="mpich"; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-${mpi_implementation} --with-libxsmm=no; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   echo "or build CP2K only with shared libraries using"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} SHARED=yes"; \
+   echo "or build CP2K as a library with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
+   return
+
+# Set options
+DO_CHECKS      := no
+SHARED         := no
+TARGET_CPU     := native
+USE_COSMA      := 2.6.2
+USE_ELPA       := 2022.11.001
+USE_FFTW       := 3.3.10
+USE_LIBINT     := 2.6.0
+USE_LIBPEXSI   := 1.2.0
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.0.0
+#USE_LIBXSMM    := 1.17
+USE_OPENBLAS   := 0.3.21
+USE_PLUMED     := 2.8.1
+USE_QUIP       := 0.9.10
+USE_SCALAPACK  := 2.2.1
+USE_SIRIUS     := 7.3.2
+USE_SPGLIB     := 1.16.2
+# Only needed for SIRIUS
+LIBVDWXC_VER   := 0.4.0
+SPFFT_VER      := 1.0.6
+SPLA_VER       := 1.5.4
+HDF5_VER       := 1.12.0
+# Only needed for LIBPEXSI
+SCOTCH_VER     := 6.0.0
+SUPERLU_VER    := 6.1.0
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := mpicc
+FC             := mpif90
+LD             := mpif90
+AR             := ar -r
+
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__SCALAPACK
+DFLAGS         += -D__HAS_IEEE_EXCEPTIONS
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+ifeq ($(SHARED), yes)
+   LD_SHARED      := $(FC) -shared
+   CFLAGS         += -fPIC
+   LDFLAGS        := -Wl,--enable-new-dtags
+   CP2K_LIB       := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
+endif
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+#  CFLAGS_DEBUG   := -fsanitize=address
+   CFLAGS_DEBUG   := -fsanitize=leak
+   FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+   FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   USE_GSL        := 2.7
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
+   else
+      LIBS           += $(PLUMED_LIB)/libplumed.a
+   endif
+endif
+
+ifneq ($(USE_ELPA),)
+   USE_ELPA       := $(strip $(USE_ELPA))
+   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA)
+   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib
+   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+   DFLAGS         += -D__ELPA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
+   else
+      LIBS           += $(ELPA_LIB)/libelpa_openmp.a
+   endif
+endif
+
+ifneq ($(USE_QUIP),)
+   USE_QUIP       := $(strip $(USE_QUIP))
+   QUIP_INC       := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
+   QUIP_LIB       := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
+   CFLAGS         += -I$(QUIP_INC)
+   DFLAGS         += -D__QUIP
+   LIBS           += $(QUIP_LIB)/libquip_core.a
+   LIBS           += $(QUIP_LIB)/libatoms.a
+   LIBS           += $(QUIP_LIB)/libFoX_sax.a
+   LIBS           += $(QUIP_LIB)/libFoX_common.a
+   LIBS           += $(QUIP_LIB)/libFoX_utils.a
+   LIBS           += $(QUIP_LIB)/libFoX_fsys.a
+endif
+
+ifneq ($(USE_LIBPEXSI),)
+   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
+   SCOTCH_VER     := $(strip $(SCOTCH_VER))
+   SUPERLU_VER    := $(strip $(SUPERLU_VER))
+   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
+   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
+   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
+   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
+   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
+   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
+   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
+   DFLAGS         += -D__LIBPEXSI
+   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
+   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
+   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
+   LIBS           += $(SCOTCH_LIB)/libptscotch.a
+   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
+   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
+   LIBS           += $(SCOTCH_LIB)/libscotch.a
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
+   else
+      LIBS           += $(LIBVORI_LIB)/libvori.a
+   endif
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
+   else
+      LIBS           += $(LIBXC_LIB)/libxcf03.a
+      LIBS           += $(LIBXC_LIB)/libxc.a
+   endif
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
+   else
+      LIBS           += $(LIBINT_LIB)/libint2.a
+      LIBS           += $(LIBINT_LIB)/libint2.a
+   endif
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
+   else
+      LIBS           += $(SPGLIB_LIB)/libsymspg.a
+   endif
+endif
+
+ifneq ($(USE_LIBXSMM),)
+   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
+   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
+   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
+   CFLAGS         += -I$(LIBXSMM_INC)
+   DFLAGS         += -D__LIBXSMM
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
+   else
+      LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
+      LIBS           += $(LIBXSMM_LIB)/libxsmm.a
+   endif
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   HDF5_VER       := $(strip $(HDF5_VER))
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SPFFT_VER      := $(strip $(SPFFT_VER))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
+   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
+   SPLA_VER       := $(strip $(SPLA_VER))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
+   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
+   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SPFFT_INC)
+   CFLAGS         += -I$(SPLA_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__HDF5
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SPFFT
+   DFLAGS         += -D__SPLA
+   DFLAGS         += -D__SIRIUS
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
+      LIBS           += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
+      LIBS           += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
+      LIBS           += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
+      LIBS           += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
+   else
+      LIBS           += $(SIRIUS_LIB)/libsirius.a
+      LIBS           += $(SPLA_LIB)/libspla.a
+      LIBS           += $(SPFFT_LIB)/libspfft.a
+      LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+      LIBS           += $(HDF5_LIB)/libhdf5.a
+   endif
+endif
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta_prefixed_scalapack -lcosta
+   else
+      LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+      LIBS           += $(COSMA_LIB)/libcosma.a
+      LIBS           += $(COSMA_LIB)/libcosta_prefixed_scalapack.a
+      LIBS           += $(COSMA_LIB)/libcosta.a
+   endif
+endif
+
+ifneq ($(USE_FFTW),)
+   USE_FFTW       := $(strip $(USE_FFTW))
+   FFTW_INC       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
+   FFTW_LIB       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
+   CFLAGS         += -I$(FFTW_INC)
+   DFLAGS         += -D__FFTW3
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3
+   else
+      LIBS           += $(FFTW_LIB)/libfftw3_mpi.a
+      LIBS           += $(FFTW_LIB)/libfftw3_omp.a
+      LIBS           += $(FFTW_LIB)/libfftw3.a
+   endif
+endif
+
+ifneq ($(USE_SCALAPACK),)
+   SCALAPACK_LIB  := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack
+   else
+      LIBS           += $(SCALAPACK_LIB)/libscalapack.a
+   endif
+endif
+
+ifneq ($(USE_GSL),)
+   USE_GSL        := $(strip $(USE_GSL))
+   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
+   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
+   CFLAGS         += -I$(GSL_INC)
+   DFLAGS         += -D__GSL
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
+   else
+      LIBS           += $(GSL_LIB)/libgsl.a
+   endif
+endif
+
+ifneq ($(USE_OPENBLAS),)
+   USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
+   OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
+   OPENBLAS_LIB   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
+   CFLAGS         += -I$(OPENBLAS_INC)
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas
+   else
+      LIBS           += $(OPENBLAS_LIB)/libopenblas.a
+   endif
+endif
+
+CFLAGS         += $(DFLAGS) $(CFLAGS_DEBUG)
+
+FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
+ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
+   FCFLAGS        += -fallow-argument-mismatch
+endif
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+LDFLAGS        += $(FCFLAGS)
+
+LIBS           += -lz -ldl -lstdc++
+
+# End

arch/Linux-gnu-x86_64-static.ssmp

@@ -0,0 +1,159 @@
+#!/bin/bash
+#
+# CP2K (GNU) arch file for a serial static x86_64 binary
+#
+# Tested with: GNU 12.2.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
+#              LIBXC 6.0.0, OpenBLAS 0.3.21, SPGLIB 1.16.2
+#
+# Usage: Source this arch file and then run make as instructed.
+#
+# Author: Matthias Krack (15.12.2022)
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   ./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-gcc; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo "Further checks are performed, if DO_CHECKS=yes is added, but this disables static linking."; \
+   return
+
+# Set options
+DO_CHECKS      := no
+TARGET_CPU     := native
+USE_FFTW       := 3.3.10
+USE_LIBINT     := 2.6.0
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.0.0
+USE_OPENBLAS   := 0.3.21
+USE_SPGLIB     := 1.16.2
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := gcc
+CXX            := g++
+FC             := gfortran
+LD             := gfortran
+AR             := ar -r
+
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+#  CFLAGS_DEBUG   := -fsanitize=address
+   CFLAGS_DEBUG   := -fsanitize=leak
+   FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+   FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   LIBS           += $(LIBVORI_LIB)/libvori.a
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   LIBS           += $(LIBXC_LIB)/libxcf03.a
+   LIBS           += $(LIBXC_LIB)/libxc.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   LIBS           += $(LIBINT_LIB)/libint2.a
+   LIBS           += $(LIBINT_LIB)/libint2.a
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   LIBS           += $(SPGLIB_LIB)/libsymspg.a
+endif
+
+ifneq ($(USE_FFTW),)
+   USE_FFTW       := $(strip $(USE_FFTW))
+   FFTW_INC       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
+   FFTW_LIB       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
+   CFLAGS         += -I$(FFTW_INC)
+   DFLAGS         += -D__FFTW3
+   LIBS           += $(FFTW_LIB)/libfftw3_omp.a
+   LIBS           += $(FFTW_LIB)/libfftw3.a
+endif
+
+ifneq ($(USE_OPENBLAS),)
+   USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
+   OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
+   OPENBLAS_LIB   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
+   CFLAGS         += -I$(OPENBLAS_INC)
+   LIBS           += $(OPENBLAS_LIB)/libopenblas.a
+endif
+
+CFLAGS         += $(DFLAGS) $(CFLAGS_DEBUG)
+
+FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
+FCFLAGS        += -fallow-argument-mismatch
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+# The LeakSanitizer does not work with static linking
+ifeq ($(DO_CHECKS), yes)
+   LDFLAGS        += $(FCFLAGS)
+else
+   LDFLAGS        += $(FCFLAGS) -static
+endif
+
+LIBS           += -ldl -lstdc++
+
+# End

arch/Linux-gnu-x86_64.psmp

@@ -0,0 +1,398 @@
+#!/bin/bash
+#
+# CP2K (GNU x86_64) arch file for Linux clusters
+#
+# Tested with: GNU 12.2.0, MPICH 4.0.3 and OpenMPI 4.1.4,
+#              ScaLAPACK 2.2.1, OpenBLAS 0.3.21, FFTW 3.3.10, LIBINT 2.6.0,
+#              LIBXC 6.0.0, ELPA 2022.11.001, PLUMED 2.8.1, SPGLIB 1.16.2,
+#              LIBVORI 220621, GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2, LIBTORCH 1.12.1
+# on the Merlin cluster (PSI)
+#
+# Usage: Source this arch file and then run make as instructed.
+#        A full toolchain installation is performed as default.
+#        Optionally, GNU compiler and MPI implementation can be specified as arguments.
+#        Replace or adapt the "module add" commands below if needed.
+#
+# Author: Matthias Krack (26.12.2022)
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   [[ -z "${mpi_implementation}" ]] && mpi_implementation="mpich"; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   if [[ -n "${1}" ]]; then \
+      module add ${1}; \
+      if [[ -n "${2}" ]]; then \
+         module add ${2}; \
+         module list; \
+         ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc=system --with-${mpi_implementation}=system; \
+      else \
+         module list; \
+         ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc=system --with-${mpi_implementation}; \
+      fi; \
+   else \
+      ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-${mpi_implementation}; \
+   fi; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   echo "or build CP2K only with shared libraries using"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} SHARED=yes"; \
+   echo "or build CP2K as a library with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
+   return
+
+# Set options
+DO_CHECKS      := no
+SHARED         := no
+TARGET_CPU     := native
+USE_COSMA      := 2.6.2
+USE_ELPA       := 2022.11.001
+USE_FFTW       := 3.3.10
+USE_LIBINT     := 2.6.0
+USE_LIBPEXSI   := 1.2.0
+USE_LIBTORCH   := 1.12.1
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.0.0
+USE_LIBXSMM    := 1.17
+USE_OPENBLAS   := 0.3.21
+USE_PLUMED     := 2.8.1
+USE_QUIP       := 0.9.10
+USE_SCALAPACK  := 2.2.1
+USE_SIRIUS     := 7.3.2
+USE_SPGLIB     := 1.16.2
+# Only needed for SIRIUS
+LIBVDWXC_VER   := 0.4.0
+SPFFT_VER      := 1.0.6
+SPLA_VER       := 1.5.4
+HDF5_VER       := 1.12.0
+# Only needed for LIBPEXSI
+SCOTCH_VER     := 6.0.0
+SUPERLU_VER    := 6.1.0
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := mpicc
+FC             := mpif90
+LD             := mpif90
+AR             := ar -r
+
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__SCALAPACK
+DFLAGS         += -D__HAS_IEEE_EXCEPTIONS
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+ifeq ($(SHARED), yes)
+   LD_SHARED      := $(FC) -shared
+   CFLAGS         += -fPIC
+   LDFLAGS        := -Wl,--enable-new-dtags
+   CP2K_LIB       := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
+endif
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+#  CFLAGS_DEBUG   := -fsanitize=address
+   CFLAGS_DEBUG   := -fsanitize=leak
+   FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+   FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   USE_GSL        := 2.7
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
+   else
+      LIBS           += $(PLUMED_LIB)/libplumed.a
+   endif
+endif
+
+ifneq ($(USE_ELPA),)
+   USE_ELPA       := $(strip $(USE_ELPA))
+   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA)
+   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib
+   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+   DFLAGS         += -D__ELPA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
+   else
+      LIBS           += $(ELPA_LIB)/libelpa_openmp.a
+   endif
+endif
+
+ifneq ($(USE_QUIP),)
+   USE_QUIP       := $(strip $(USE_QUIP))
+   QUIP_INC       := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
+   QUIP_LIB       := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
+   CFLAGS         += -I$(QUIP_INC)
+   DFLAGS         += -D__QUIP
+   LIBS           += $(QUIP_LIB)/libquip_core.a
+   LIBS           += $(QUIP_LIB)/libatoms.a
+   LIBS           += $(QUIP_LIB)/libFoX_sax.a
+   LIBS           += $(QUIP_LIB)/libFoX_common.a
+   LIBS           += $(QUIP_LIB)/libFoX_utils.a
+   LIBS           += $(QUIP_LIB)/libFoX_fsys.a
+endif
+
+ifneq ($(USE_LIBPEXSI),)
+   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
+   SCOTCH_VER     := $(strip $(SCOTCH_VER))
+   SUPERLU_VER    := $(strip $(SUPERLU_VER))
+   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
+   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
+   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
+   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
+   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
+   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
+   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
+   DFLAGS         += -D__LIBPEXSI
+   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
+   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
+   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
+   LIBS           += $(SCOTCH_LIB)/libptscotch.a
+   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
+   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
+   LIBS           += $(SCOTCH_LIB)/libscotch.a
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
+   else
+      LIBS           += $(LIBVORI_LIB)/libvori.a
+   endif
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
+   else
+      LIBS           += $(LIBXC_LIB)/libxcf03.a
+      LIBS           += $(LIBXC_LIB)/libxc.a
+   endif
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
+   else
+      LIBS           += $(LIBINT_LIB)/libint2.a
+      LIBS           += $(LIBINT_LIB)/libint2.a
+   endif
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
+   else
+      LIBS           += $(SPGLIB_LIB)/libsymspg.a
+   endif
+endif
+
+ifneq ($(USE_LIBXSMM),)
+   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
+   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
+   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
+   CFLAGS         += -I$(LIBXSMM_INC)
+   DFLAGS         += -D__LIBXSMM
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
+   else
+      LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
+      LIBS           += $(LIBXSMM_LIB)/libxsmm.a
+   endif
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   HDF5_VER       := $(strip $(HDF5_VER))
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SPFFT_VER      := $(strip $(SPFFT_VER))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
+   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
+   SPLA_VER       := $(strip $(SPLA_VER))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
+   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
+   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SPFFT_INC)
+   CFLAGS         += -I$(SPLA_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__HDF5
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SPFFT
+   DFLAGS         += -D__SPLA
+   DFLAGS         += -D__SIRIUS
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
+      LIBS           += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
+      LIBS           += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
+      LIBS           += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
+      LIBS           += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
+   else
+      LIBS           += $(SIRIUS_LIB)/libsirius.a
+      LIBS           += $(SPLA_LIB)/libspla.a
+      LIBS           += $(SPFFT_LIB)/libspfft.a
+      LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+      LIBS           += $(HDF5_LIB)/libhdf5.a
+   endif
+endif
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta_prefixed_scalapack -lcosta
+   else
+      LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+      LIBS           += $(COSMA_LIB)/libcosma.a
+      LIBS           += $(COSMA_LIB)/libcosta_prefixed_scalapack.a
+      LIBS           += $(COSMA_LIB)/libcosta.a
+   endif
+endif
+
+ifneq ($(USE_FFTW),)
+   USE_FFTW       := $(strip $(USE_FFTW))
+   FFTW_INC       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
+   FFTW_LIB       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
+   CFLAGS         += -I$(FFTW_INC)
+   DFLAGS         += -D__FFTW3
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3
+   else
+      LIBS           += $(FFTW_LIB)/libfftw3_mpi.a
+      LIBS           += $(FFTW_LIB)/libfftw3_omp.a
+      LIBS           += $(FFTW_LIB)/libfftw3.a
+   endif
+endif
+
+ifneq ($(USE_SCALAPACK),)
+   SCALAPACK_LIB  := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack
+   else
+      LIBS           += $(SCALAPACK_LIB)/libscalapack.a
+   endif
+endif
+
+ifneq ($(USE_GSL),)
+   USE_GSL        := $(strip $(USE_GSL))
+   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
+   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
+   CFLAGS         += -I$(GSL_INC)
+   DFLAGS         += -D__GSL
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
+   else
+      LIBS           += $(GSL_LIB)/libgsl.a
+   endif
+endif
+
+ifneq ($(USE_OPENBLAS),)
+   USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
+   OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
+   OPENBLAS_LIB   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
+   CFLAGS         += -I$(OPENBLAS_INC)
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas
+   else
+      LIBS           += $(OPENBLAS_LIB)/libopenblas.a
+   endif
+endif
+
+ifeq ($(shell [ $(shell ldd --version | head -n 1 | tr -s '.' '\n' | tail -n 1) -ge 27 ] && echo yes), yes)
+   ifneq ($(USE_LIBTORCH),)
+      USE_LIBTORCH   := $(strip $(USE_LIBTORCH))
+      LIBTORCH_INC   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/include
+      LIBTORCH_LIB   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/lib
+      CFLAGS         += -I$(LIBTORCH_INC)
+      DFLAGS         += -D__LIBTORCH
+      LIBS           += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
+   endif
+endif
+
+CFLAGS         += $(DFLAGS) $(CFLAGS_DEBUG)
+
+CXXFLAGS       := $(CFLAGS) --std=c++14
+
+FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
+ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
+   FCFLAGS        += -fallow-argument-mismatch
+endif
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+LDFLAGS        += $(FCFLAGS)
+
+LIBS           += -lz -ldl -lstdc++
+
+# End

arch/Linux-intel-x86_64-minimal.psmp

@@ -0,0 +1,58 @@
+#!/bin/bash
+#
+# CP2K (Intel/MKL x86_64) minimal arch file for Linux clusters
+#
+# Tested with: Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.5.0
+
+# Usage: Source this arch file after the module for Intel/MKL has been loaded if needed.
+#
+# Author: Matthias Krack (08.08.2022)
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} realclean; \
+   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}; \
+   return
+
+CC        = mpiicc
+FC        = mpiifort
+LD        = mpiifort
+AR        = ar -r
+
+CFLAGS    = -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost
+
+DFLAGS    = -D__FFTW3
+DFLAGS   += -D__MAX_CONTR=4
+DFLAGS   += -D__MKL
+DFLAGS   += -D__parallel
+DFLAGS   += -D__SCALAPACK
+
+FCFLAGS   = $(CFLAGS) $(DFLAGS)
+FCFLAGS  += -diag-disable=8291
+FCFLAGS  += -diag-disable=8293
+FCFLAGS  += -fpp
+FCFLAGS  += -free
+FCFLAGS  += -I$(MKLROOT)/include
+FCFLAGS  += -I$(MKLROOT)/include/fftw
+
+LDFLAGS   = $(FCFLAGS) -static-intel -static_mpi
+LDFLAGS_C = -nofor-main
+
+MKL_LIB   = $(MKLROOT)/lib/intel64
+
+LIBS      = $(MKL_LIB)/libmkl_scalapack_lp64.a
+LIBS     += -Wl,--start-group
+LIBS     += $(MKL_LIB)/libmkl_intel_lp64.a
+LIBS     += $(MKL_LIB)/libmkl_sequential.a
+LIBS     += $(MKL_LIB)/libmkl_core.a
+LIBS     += $(MKL_LIB)/libmkl_blacs_intelmpi_lp64.a
+LIBS     += -Wl,--end-group
+
+# Required due to memory leak that occurs if high optimisations are used
+mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
+	$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<

arch/Linux-intel-x86_64.psmp

@@ -0,0 +1,327 @@
+#!/bin/bash
+#
+# CP2K (Intel/MKL x86_64) arch file for Linux clusters
+#
+# Tested with: Intel 20.4/21.4/22.2 , Intel MPI, Intel MKL,
+#              LIBINT 2.6.0, LIBXC 6.0.0, ELPA 2022.11.001,
+#              PLUMED 2.8.1, SPGLIB 1.16.2, LIBVORI 220621,
+#              GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2
+# on the Merlin cluster (PSI)
+#
+# Usage: Source this arch file and then run make as instructed.
+#        A full toolchain installation is performed as default.
+#        Optionally, the Intel compiler version can be specified as argument.
+#        Replace or adapt the "module add" commands below if needed.
+#
+# Author: Matthias Krack (26.12.2022)
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   if [[ -n "${1}" ]]; then \
+      module add ${1}; \
+      module list; \
+   fi; \
+   ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-intelmpi --with-mkl; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   echo "or build CP2K only with shared libraries using"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} SHARED=yes"; \
+   echo "or build CP2K as a library with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
+   return
+
+# Set options
+DO_CHECKS      := no
+SHARED         := no
+TARGET_CPU     := native
+USE_COSMA      := 2.6.2
+USE_ELPA       := 2022.11.001
+USE_LIBINT     := 2.6.0
+USE_LIBPEXSI   := 1.2.0
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.0.0
+USE_LIBXSMM    := 1.17
+USE_PLUMED     := 2.8.1
+USE_SIRIUS     := 7.3.2
+USE_SPGLIB     := 1.16.2
+# Only needed for SIRIUS
+LIBVDWXC_VER   := 0.4.0
+SPFFT_VER      := 1.0.6
+SPLA_VER       := 1.5.4
+HDF5_VER       := 1.12.0
+# Only needed for LIBPEXSI
+SCOTCH_VER     := 6.0.0
+SUPERLU_VER    := 6.1.0
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := mpiicc
+FC             := mpiifort
+LD             := mpiifort
+AR             := ar -r
+
+ifeq ($(strip $(TARGET_CPU)), native)
+   CFLAGS         := -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost
+else
+   CFLAGS         := -O2 -fopenmp -fp-model precise -funroll-loops -g -mtune=$(TARGET_CPU) -qopenmp-simd
+endif
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__SCALAPACK
+DFLAGS         += -D__MKL
+DFLAGS         += -D__FFTW3
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+MKL_LIB        := $(MKLROOT)/lib/intel64
+
+ifeq ($(SHARED), yes)
+   LD_SHARED      := $(FC) -shared
+   CFLAGS         += -fPIC
+   LDFLAGS        := -Wl,--enable-new-dtags
+   CP2K_LIB       := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
+else
+   LDFLAGS        := -static-intel -static_mpi
+endif
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   USE_GSL        := 2.7
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
+   else
+      LIBS           += $(PLUMED_LIB)/libplumed.a
+   endif
+endif
+
+ifneq ($(USE_ELPA),)
+   USE_ELPA       := $(strip $(USE_ELPA))
+   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA)
+   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib
+   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+   DFLAGS         += -D__ELPA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
+   else
+      LIBS           += $(ELPA_LIB)/libelpa_openmp.a
+   endif
+endif
+
+ifneq ($(USE_LIBPEXSI),)
+   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
+   SCOTCH_VER     := $(strip $(SCOTCH_VER))
+   SUPERLU_VER    := $(strip $(SUPERLU_VER))
+   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
+   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
+   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
+   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
+   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
+   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
+   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
+   DFLAGS         += -D__LIBPEXSI
+   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
+   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
+   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
+   LIBS           += $(SCOTCH_LIB)/libptscotch.a
+   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
+   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
+   LIBS           += $(SCOTCH_LIB)/libscotch.a
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
+   else
+      LIBS           += $(LIBVORI_LIB)/libvori.a
+   endif
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
+   else
+      LIBS           += $(LIBXC_LIB)/libxcf03.a
+      LIBS           += $(LIBXC_LIB)/libxc.a
+   endif
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
+   else
+      LIBS           += $(LIBINT_LIB)/libint2.a
+      LIBS           += $(LIBINT_LIB)/libint2.a
+   endif
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
+   else
+      LIBS           += $(SPGLIB_LIB)/libsymspg.a
+   endif
+endif
+
+ifneq ($(USE_LIBXSMM),)
+   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
+   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
+   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
+   CFLAGS         += -I$(LIBXSMM_INC)
+   DFLAGS         += -D__LIBXSMM
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
+   else
+      LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
+      LIBS           += $(LIBXSMM_LIB)/libxsmm.a
+   endif
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   HDF5_VER       := $(strip $(HDF5_VER))
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SPFFT_VER      := $(strip $(SPFFT_VER))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
+   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
+   SPLA_VER       := $(strip $(SPLA_VER))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
+   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
+   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SPFFT_INC)
+   CFLAGS         += -I$(SPLA_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__HDF5
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SPFFT
+   DFLAGS         += -D__SPLA
+   DFLAGS         += -D__SIRIUS
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
+      LIBS           += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
+      LIBS           += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
+      LIBS           += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
+      LIBS           += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
+   else
+      LIBS           += $(SIRIUS_LIB)/libsirius.a
+      LIBS           += $(SPLA_LIB)/libspla.a
+      LIBS           += $(SPFFT_LIB)/libspfft.a
+      LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+      LIBS           += $(HDF5_LIB)/libhdf5.a
+   endif
+endif
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta_prefixed_scalapack -lcosta
+   else
+      LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+      LIBS           += $(COSMA_LIB)/libcosma.a
+      LIBS           += $(COSMA_LIB)/libcosta_prefixed_scalapack.a
+      LIBS           += $(COSMA_LIB)/libcosta.a
+   endif
+endif
+
+ifneq ($(USE_GSL),)
+   USE_GSL        := $(strip $(USE_GSL))
+   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
+   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
+   CFLAGS         += -I$(GSL_INC)
+   DFLAGS         += -D__GSL
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
+   else
+      LIBS           += $(GSL_LIB)/libgsl.a
+   endif
+endif
+
+ifeq ($(SHARED), yes)
+   LIBS           += -Wl,-rpath=$(MKL_LIB) -L$(MKL_LIB) -lbmkl_scalapack_lp64
+   LIBS           += -Wl,--start-group
+   LIBS           += -lmkl_intel_lp64
+   LIBS           += -lmkl_sequential
+   LIBS           += -lmkl_core
+   LIBS           += -lmkl_blacs_intelmpi_lp64
+   LIBS           += -Wl,--end-group
+else
+   LIBS           += $(MKL_LIB)/libmkl_scalapack_lp64.a
+   LIBS           += -Wl,--start-group
+   LIBS           += $(MKL_LIB)/libmkl_intel_lp64.a
+   LIBS           += $(MKL_LIB)/libmkl_sequential.a
+   LIBS           += $(MKL_LIB)/libmkl_core.a
+   LIBS           += $(MKL_LIB)/libmkl_blacs_intelmpi_lp64.a
+   LIBS           += -Wl,--end-group
+endif
+
+CFLAGS         += $(DFLAGS)
+CFLAGS         += -I$(MKLROOT)/include
+CFLAGS         += -I$(MKLROOT)/include/fftw
+
+FCFLAGS        := $(CFLAGS)
+FCFLAGS        += -diag-disable=8291
+FCFLAGS        += -diag-disable=8293
+FCFLAGS        += -fpp
+FCFLAGS        += -free
+
+LDFLAGS        += $(FCFLAGS)
+LDFLAGS_C      := -nofor-main
+
+LIBS           += -lz -lstdc++
+
+# Required due to memory leak that occurs if high optimisations are used
+mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
+	$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<
+
+# End

arch/Linux-x86-64-gfortran-opencl.psmp

@@ -0,0 +1,89 @@
+# Tested with: GFortran 9.4.0, Intel MPI, Intel MKL,
+#              LIBINT 2.6.0, LIBXC 5.1.6, ELPA 2021.05.002,
+#              PLUMED 2.7.2, LIBXSMM
+
+CC          = mpicc
+FC          = mpif90
+LD          = mpif90
+AR          = gcc-ar -r
+
+GPUVER      = P100
+OFFLOAD_TARGET = opencl
+
+GNU_PATH   ?= $(HOME)
+MPI_PATH   ?= $(GNU_PATH)
+
+include       $(MPI_PATH)/plumed2/gnu/lib/plumed/src/lib/Plumed.inc.static
+
+BLAS_INC    = $(MKLROOT)/include
+BLAS_LIB    = -Wl,--start-group \
+                $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
+                $(MKLROOT)/lib/intel64/libmkl_gf_lp64.a \
+                $(MKLROOT)/lib/intel64/libmkl_core.a \
+                $(MKLROOT)/lib/intel64/libmkl_gnu_thread.a \
+                $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a \
+              -Wl,--end-group
+
+# ELPA 2021.05.002
+ELPA_INC    = $(MPI_PATH)/elpa/gnu/include/elpa
+ELPA_LIB    = $(MPI_PATH)/elpa/gnu/lib
+
+LIBINT_INC  = $(GNU_PATH)/libint/gnu/include
+LIBINT_LIB  = $(GNU_PATH)/libint/gnu/lib
+
+LIBXC_INC   = $(GNU_PATH)/libxc/gnu/include
+LIBXC_LIB   = $(GNU_PATH)/libxc/gnu/lib
+
+LIBXSMM_INC = $(GNU_PATH)/libxsmm/include
+LIBXSMM_LIB = $(GNU_PATH)/libxsmm/lib
+
+CFLAGS      = -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=native -mtune=native
+
+DFLAGS     += -D__DBCSR_ACC
+DFLAGS     += -D__ELPA
+DFLAGS     += -D__MKL -D__FFTW3
+DFLAGS     += -D__LIBINT -D__MAX_CONTR=4
+DFLAGS     += -D__LIBXC
+DFLAGS     += -D__LIBXSMM
+DFLAGS     += -D__PLUMED2
+DFLAGS     += -D__parallel
+DFLAGS     += -D__SCALAPACK
+#DFLAGS     += -D__CHECK_DIAG
+
+FCFLAGS     = $(CFLAGS) $(DFLAGS)
+FCFLAGS    += -fbacktrace
+FCFLAGS    += -ffree-form
+FCFLAGS    += -ffree-line-length-none
+FCFLAGS    += -fno-omit-frame-pointer
+FCFLAGS    += -std=f2008
+FCFLAGS    += -I$(BLAS_INC) -I$(BLAS_INC)/fftw
+FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+FCFLAGS    += -I$(LIBINT_INC)
+FCFLAGS    += -I$(LIBXC_INC)
+FCFLAGS    += -I$(LIBXSMM_INC)
+
+LDFLAGS     = $(CFLAGS) -static-libgfortran
+
+LIBS        = $(PLUMED_DEPENDENCIES) -lz
+LIBS       += $(ELPA_LIB)/libelpa.a
+LIBS       += $(LIBXC_LIB)/libxcf03.a
+LIBS       += $(LIBXC_LIB)/libxc.a
+LIBS       += $(LIBINT_LIB)/libint2.a
+LIBS       += $(LIBXSMM_LIB)/libxsmmf.a
+LIBS       += $(LIBXSMM_LIB)/libxsmm.a
+LIBS       += $(BLAS_LIB)
+LIBS       += -ldl -lstdc++
+
+# collect header and/or library from non-default location
+ifeq (,$(CUDATOOLKIT_HOME))
+  CUDATOOLKIT_HOME := $(NVSDKCOMPUTE_ROOT)
+endif
+ifeq (,$(CUDATOOLKIT_HOME))
+  NVCC := $(call which,nvcc)
+  CUDATOOLKIT_HOME := $(if $(NVCC),$(abspath $(dir $(NVCC))/..))
+endif
+ifneq (,$(CUDATOOLKIT_HOME))
+  LDFLAGS += -L$(CUDATOOLKIT_HOME)/lib64
+  LDFLAGS += -Wl,-rpath=$(CUDATOOLKIT_HOME)/lib64
+endif
+LIBS += -lOpenCL

arch/Linux-x86-64-gfortran.dumpast

@@ -0,0 +1,20 @@
+#
+# gfortran arch file, recommended to use gfortran >= 4.6
+# building libraries (fftw3, libint, libxc, scalapack, smm) is needed to use this arch file
+# sdbg is intended for serial code development, not production
+#
+CC       = cc
+FC       = gfortran
+LD       = gfortran
+AR       = ar -r
+
+DFLAGS   =
+FCFLAGS  = -O0 -fstrict-aliasing -fbacktrace -g -fbounds-check -ffree-form -fdump-fortran-original -fopenmp $(DFLAGS) 
+CFLAGS   = -fopenmp $(DFLAGS)
+LDFLAGS  = $(FCFLAGS)
+LIBS     = -lopenblas
+
+FCLOGPIPE =  > $(notdir $<).ast
+
+export LC_ALL=C
+#EOF

arch/Linux-x86-64-mingw64-minimal.sopt

@@ -0,0 +1,22 @@
+# This configuration was tested on a Centos 7 with the EPEL repository configured
+# and a Fedora 29 Docker image with the following packages installed:
+#   mingw64-gcc-gfortran mingw64-gcc-c++ mingw64-winpthreads-static
+# OpenBLAS was built with the following command:
+#   make BINARY=64 CC=x86_64-w64-mingw32-gcc FC=x86_64-w64-mingw32-gfortran HOSTCC=gcc TARGET=CORE2
+# The result is a minimal standalone binary running on Windows when built with
+#   make OPENBLAS_LIBPATH=<path to OpenBLAS> ARCH=Linux-x86-64-mingw64-minimal VERSION=sopt
+# If you do not have a Fedora or Centos yet but have Docker, you can use the following two commands
+# to build CP2K via a Fedora Docker container:
+#   docker build -f tools/docker/Dockerfile.build_mingw64 -t cp2k/mingw64:latest tools/docker
+#   docker run --rm -v $(pwd):/cp2k --user $(id -u):$(id -g) cp2k/mingw64
+CC          = x86_64-w64-mingw32-gcc
+CXX         = x86_64-w64-mingw32-g++
+FC          = x86_64-w64-mingw32-gfortran
+LD          = x86_64-w64-mingw32-gfortran
+AR          = x86_64-w64-mingw32-ar -r
+DFLAGS      = -D__NO_STATM_ACCESS -D__NO_IPI_DRIVER -D__MINGW
+CFLAGS      = $(DFLAGS) -O2
+FCFLAGS     = $(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
+              -ftree-vectorize -funroll-loops -std=f2008
+LDFLAGS     = $(FCFLAGS) -static
+LIBS	    = $(OPENBLAS_LIBPATH)/libopenblas.a

arch/Linux-x86-64-nvhpc.ssmp

@@ -0,0 +1,11 @@
+CC          = nvc
+CXX         = nvc++
+AR          = ar -r
+FC          = nvfortran
+LD          = nvfortran
+
+CFLAGS      = -mp --diag_suppress=const_var_in_C_const_expr,unrecognized_gcc_pragma,code_is_unreachable
+FCFLAGS     = -mp -Mbackslash -silent
+CXXFLAGS    = -mp
+LDFLAGS     = -mp
+LIBS        = -lopenblas -fortranlibs -c++libs

arch/minimal.sdbg

@@ -0,0 +1,12 @@
+# Minimal arch file for CP2K, with minimal dependencies.
+# With this setup, all of CP2K can be pasted together in a single .f90 file:
+# https://www.dropbox.com/s/18oi02srbot3h9p/cp2k_single_file.f90.gz
+CC          = gcc -g
+CXX         = g++ -g
+AR          = ar -r
+FC          = gfortran -g
+LD          = gfortran
+CFLAGS      = -fopenmp
+FCFLAGS     = -fopenmp -ffree-form
+LDFLAGS     = -fopenmp
+LIBS        = -lopenblas

benchmarks/CI/H2O-128_md.inp

@@ -1,457 +0,0 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ScaLAPACK
-  PRINT_LEVEL low
-  PROJECT H2O-128_md
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 4
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
-&FORCE_EVAL
-  METHOD Quickstep
-  &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 480
-      REL_CUTOFF 60
-    &END MGRID
-    &PRINT
-      &HIRSHFELD off
-      &END HIRSHFELD
-      &MULLIKEN off
-      &END MULLIKEN
-    &END PRINT
-    &QS
-      EPS_DEFAULT 1.0E-14
-    &END QS
-    &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 20
-      SCF_GUESS atomic
-      &OT on
-        MINIMIZER CG
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
-      &OUTER_SCF on
-        EPS_SCF 1.0E-7
-        MAX_SCF 3
-      &END OUTER_SCF
-      &PRINT
-        &RESTART off
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC 15.6404 15.6404 15.6404
-    &END CELL
-    # 128 H2O (TIP5P,1bar,300K) a = 15.6404
-    &COORD
-      O       4.963362       8.433745       6.522726
-      O       8.071195      10.247451      13.276063
-      O      13.850862      12.652854      15.313528
-      O      10.628770      14.045936      13.059901
-      O       6.325463      12.328145       3.498946
-      O       3.583600      12.446390       8.539707
-      O      14.871126      15.358423       8.766155
-      O      13.901523      10.863702       1.750201
-      O      14.067166       0.862917       3.662820
-      O      10.133858      15.114355       5.659292
-      O      12.335899      11.027651      13.245276
-      O      11.020881       3.916524       5.030404
-      O       9.394684       6.531654       5.826834
-      O      11.080390       7.885268       7.198950
-      O       8.896688       8.249600       3.615318
-      O       7.353156       1.137779       5.346406
-      O      14.726780       7.918215      10.773641
-      O       1.861458      11.989979       2.208095
-      O       5.043121       6.543380       9.229162
-      O       8.759694      11.116925       3.548469
-      O       6.997656       8.373444       9.806165
-      O       6.063005      12.809828       7.806901
-      O      10.366591       5.779853       2.712706
-      O       1.542969       4.767262      12.213947
-      O      10.685570      14.507915       8.519941
-      O      12.849421      13.198702       9.038657
-      O       0.963120      14.402597      12.834647
-      O       7.797670       4.829150      12.447033
-      O       3.835427       3.788119      12.965881
-      O       3.376860       4.479186       1.446663
-      O       2.947460       1.489874       9.046559
-      O       3.108796      14.723769       5.201095
-      O      15.204514       8.599951       0.959433
-      O      15.219684       4.238425      15.684030
-      O       4.100649       1.057601       2.040112
-      O      11.001052       2.229682      10.064311
-      O       0.478278       0.949105       2.102755
-      O      13.497545       5.548164      10.181923
-      O       7.506276       1.277199       9.722916
-      O       7.428299       4.380540       1.411980
-      O       7.928952      14.363028       9.316256
-      O       0.355839      11.996260      13.602596
-      O      10.664734       7.760921      14.011072
-      O       2.130951       6.397562       4.547882
-      O       6.997688       7.117398      14.170903
-      O       9.843852       1.807540       1.906473
-      O       4.765738       9.146359       2.409067
-      O       4.102297       1.274905       6.068037
-      O      15.014340      11.743955       4.053518
-      O      12.695114      13.021970       5.787211
-      O      13.858302       3.507332       4.146316
-      O       7.022070      10.109293       7.424303
-      O       5.539291       5.159365       2.927469
-      O       9.768643      11.517745      11.838411
-      O      10.503632       1.060928      12.343495
-      O       5.637836      14.137294       5.298814
-      O      13.230577      15.494257      12.417538
-      O      10.087712      12.367132       5.676113
-      O       3.823444      11.248314       3.611973
-      O       2.764628       9.932668      12.219621
-      O       6.337327       1.214539      14.384465
-      O       9.932541      13.322345       2.141626
-      O       8.026468       1.856250      12.446566
-      O      12.678267       4.212245       7.543967
-      O      13.171058       4.494997       1.771265
-      O       1.270597      13.402991       7.043142
-      O       2.561666      15.503539      15.004783
-      O       9.418846       5.882450       0.091388
-      O      13.279532       8.467153      13.191095
-      O      14.784685      10.103797       9.128104
-      O       5.420783       3.626432      15.485019
-      O       5.484596       2.586023       3.716333
-      O      13.407464       7.649770       5.701169
-      O      14.491627       2.828827      13.502603
-      O       6.975558       5.474364       6.932584
-      O       3.311237       6.301528       6.829047
-      O       0.998842       3.600800       9.862514
-      O       9.866483      10.306933       7.180898
-      O       2.074137      10.679976      15.509320
-      O      11.018416       9.906723       0.630304
-      O       1.183950       1.843702       7.098684
-      O      14.873704       5.527544       6.848733
-      O       2.173299       7.943131       2.110457
-      O       4.449383      11.930616      11.079086
-      O       1.710425      14.756574      10.096897
-      O       6.694784       0.922595       1.239003
-      O       4.564438      11.918442      15.363533
-      O       5.477639       4.707670      11.065326
-      O      11.342444       0.223097       3.577043
-      O       7.426077      12.972512      11.521810
-      O      11.491853       1.563182       7.107076
-      O       4.794353       4.113581       6.561312
-      O      11.305735       3.619278       0.282229
-      O       1.481140       5.957409       8.624482
-      O       0.119546      10.931817       6.783795
-      O       2.484663       6.791214      15.186771
-      O      13.950657      12.916459      11.346835
-      O       6.051702      14.320089      13.213208
-      O       2.417817      14.602343       2.749723
-      O       3.040699      10.496700       6.149311
-      O       8.648120       3.218837       3.744312
-      O       5.305757       2.668899       9.163911
-      O       6.031135       7.542813       4.011356
-      O      15.264572       0.530244      15.103544
-      O       1.202379      11.443873      10.338401
-      O      14.305770       2.092612      10.350492
-      O       7.239758      12.387106      14.813865
-      O       7.341353       9.684340       0.723854
-      O       5.857541       9.676357      11.912006
-      O      15.332365       7.094962      14.318822
-      O      10.447327       8.207812       9.585339
-      O       9.866363       4.445989      10.955351
-      O      13.658983       0.219428       6.214705
-      O       7.322356      13.965677       1.578063
-      O       0.644540       4.039583       5.338294
-      O      11.742745      10.899134       8.906616
-      O       0.863237       3.520934       2.306355
-      O      12.841333      10.018102       4.330247
-      O       8.609050       2.288503       7.430427
-      O      11.067694      12.559978      15.366360
-      O      11.923672       3.212040      13.107757
-      O      11.306237       6.632227      11.461951
-      O      12.437417       7.860470       2.936097
-      O       1.645609       7.437039      11.743266
-      O      10.045665       4.639989       7.951130
-      O       3.297915      13.397525      13.230354
-      O       2.464454       1.557718      12.716823
-      O       4.302185       8.124888      13.787389
-      H       4.581468       7.718593       7.031593
-      H       5.435252       7.997984       5.813033
-      H       8.381737       9.538324      13.839031
-      H       7.875012      10.964336      13.879239
-      H      14.014609      12.142905      16.106856
-      H      14.391871      12.234836      14.643601
-      H      10.739569      13.533892      13.861004
-      H      10.132364      13.472919      12.475551
-      H       5.425531      12.003488       3.468104
-      H       6.310811      13.012792       4.167733
-      H       2.831114      13.037692       8.558619
-      H       3.397989      11.844750       7.818728
-      H      14.215688      14.710076       8.508709
-      H      14.915685      15.962115       8.024669
-      H      14.442896      10.979475       2.531061
-      H      13.131333      10.387571       2.060586
-      H      13.235552       0.480036       3.383444
-      H      14.167503       0.581424       4.572175
-      H       9.268459      15.423495       5.391430
-      H      10.724909      15.435978       4.978521
-      H      12.682383      11.900242      13.058822
-      H      11.530377      10.974348      12.730956
-      H      10.862047       3.493530       5.874252
-      H      11.866334       3.570906       4.744068
-      H      10.010906       6.860110       6.481524
-      H       9.772826       5.701645       5.536446
-      H      10.713257       8.747058       7.002065
-      H      10.930529       7.769221       8.137196
-      H       9.008071       7.846692       4.476416
-      H       9.404635       7.694874       3.023287
-      H       7.885169       1.417698       6.091281
-      H       6.462912       1.407047       5.572662
-      H      14.465524       8.122806      11.671483
-      H      14.387942       7.036249      10.620165
-      H       1.079976      11.549099       2.541476
-      H       1.854266      11.812527       1.267515
-      H       5.627954       7.254025       9.492195
-      H       5.358566       6.280575       8.364489
-      H       8.728012      10.160756       3.517346
-      H       7.843327      11.389131       3.499416
-      H       7.064983       9.034969       9.117627
-      H       6.681536       8.854422      10.570991
-      H       6.096247      13.255760       6.960573
-      H       5.135401      12.812072       8.043075
-      H      10.251809       4.879805       3.017615
-      H      11.247569       6.019998       2.999828
-      H       2.425379       4.423632      12.353605
-      H       1.622138       5.706596      12.380127
-      H      10.435334      14.464737       7.597038
-      H       9.863861      14.392213       8.997057
-      H      12.151749      13.846631       8.940295
-      H      12.401656      12.354243       8.987406
-      H       1.041376      14.716046      11.933616
-      H       0.431193      15.065997      13.274178
-      H       7.657165       5.609226      12.983662
-      H       7.113550       4.871097      11.778862
-      H       4.492907       4.226503      12.425723
-      H       4.197120       3.813194      13.851760
-      H       3.028991       5.174958       0.888880
-      H       2.608925       4.123752       1.894070
-      H       2.354380       1.561214       8.298628
-      H       2.601814       2.111564       9.687076
-      H       2.496453      14.284442       5.791230
-      H       2.669671      14.716265       4.350599
-      H      14.931000       9.483201       0.711861
-      H      14.543448       8.311558       1.588759
-      H      14.806603       3.662787      15.040418
-      H      15.806913       4.791820      15.169104
-      H       3.487941       1.365078       1.372072
-      H       3.735668       0.223182       2.334673
-      H      10.930358       1.492019      10.670189
-      H      11.783438       2.701109      10.350422
-      H       0.373431       0.943162       1.151333
-      H      -0.331325       0.562024       2.435836
-      H      13.328483       5.602953       9.241365
-      H      13.904987       4.690509      10.302961
-      H       7.979807       1.447145      10.537237
-      H       7.699278       0.361971       9.519594
-      H       7.879980       3.677583       1.878957
-      H       6.921010       4.830270       2.087726
-      H       7.276262      13.850239       8.839522
-      H       7.900170      14.017994      10.208643
-      H       0.566590      12.917379      13.449771
-      H       0.097504      11.663383      12.743127
-      H      10.275806       6.980124      14.405182
-      H      10.496386       7.665796      13.073607
-      H       2.563595       6.556361       3.708934
-      H       1.500251       7.112689       4.631806
-      H       7.206023       7.863029      13.607998
-      H       6.088301       7.261122      14.432801
-      H       9.059286       1.416705       1.521847
-      H       9.511490       2.498088       2.479979
-      H       5.181015       8.567468       3.048333
-      H       3.954045       8.698238       2.171213
-      H       3.323672       1.528105       6.563885
-      H       3.866094       0.442374       5.658975
-      H      14.146610      12.079728       4.278314
-      H      15.272574      11.219653       4.811577
-      H      12.716562      12.455880       6.558777
-      H      11.770411      13.059590       5.542791
-      H      14.153945       2.652228       3.833869
-      H      13.419264       3.899892       3.391747
-      H       6.656515      10.977596       7.255036
-      H       6.361994       9.501768       7.090470
-      H       4.712486       5.080316       2.451678
-      H       5.521694       4.441294       3.560158
-      H       9.189146      10.923676      12.315377
-      H       9.179345      12.154039      11.433330
-      H      10.671879       0.186135      12.693725
-      H       9.549978       1.142946      12.350583
-      H       4.689829      14.268322       5.317390
-      H       5.985844      14.953053       4.938731
-      H      12.546401      14.844149      12.257863
-      H      12.876821      16.308055      12.058620
-      H       9.756019      13.254250       5.814793
-      H       9.607961      12.048315       4.911635
-      H       3.064895      11.422889       3.054873
-      H       4.291140      10.542078       3.166190
-      H       2.001271      10.248909      12.702851
-      H       2.907174      10.590416      11.538974
-      H       5.648267       1.877288      14.431286
-      H       6.585421       1.061461      15.296193
-      H       9.740490      12.519628       2.626387
-      H      10.584255      13.059982       1.491498
-      H       7.455032       1.571433      13.159709
-      H       7.941730       2.809647      12.437319
-      H      13.106722       3.411333       7.241976
-      H      13.240150       4.919265       7.226727
-      H      12.368225       4.300614       1.287626
-      H      13.862495       4.466405       1.109956
-      H       0.601526      14.024395       7.330255
-      H       0.816229      12.561332       7.005843
-      H       2.606189      15.728879      14.075552
-      H       1.751050      15.909700      15.311648
-      H       8.495514       5.631109       0.068638
-      H       9.589849       6.084955       1.011160
-      H      13.316729       9.402787      13.389684
-      H      12.379524       8.213880      13.396205
-      H      13.918259      10.505485       9.192801
-      H      14.676156       9.235384       9.515806
-      H       6.242915       3.976825      15.827883
-      H       4.811725       3.679161      16.221565
-      H       5.094286       2.686336       4.584564
-      H       4.898319       1.984198       3.257728
-      H      13.959261       6.906132       5.943560
-      H      12.760208       7.707487       6.403991
-      H      14.969381       3.387665      12.889672
-      H      13.602198       2.792224      13.150740
-      H       7.679644       4.993292       7.367401
-      H       7.415258       5.972883       6.243836
-      H       3.810284       5.488758       6.747876
-      H       2.838344       6.376576       6.000209
-      H       1.201385       4.317435       9.261147
-      H       1.095921       3.984260      10.734160
-      H       8.983144       9.978931       7.349300
-      H       9.731317      11.166458       6.781926
-      H       2.882211      11.167225      15.348581
-      H       1.472398      10.982022      14.828945
-      H      10.205799       9.598641       1.031516
-      H      11.290942       9.189004       0.058604
-      H       0.558492       1.215423       6.737713
-      H       1.132569       2.597863       6.511459
-      H      15.392637       5.068030       6.188591
-      H      15.494223       5.717274       7.552430
-      H       1.359386       8.375518       1.851964
-      H       2.491619       7.530928       1.307342
-      H       3.930723      12.466553      11.679082
-      H       4.127627      12.165120      10.208619
-      H       1.031873      14.870889       9.431517
-      H       2.312758      15.486507       9.953288
-      H       6.898133       0.021480       1.489743
-      H       5.806915       1.068076       1.565740
-      H       4.879440      12.531428      16.027803
-      H       5.343283      11.696347      14.853331
-      H       5.304646       5.468144      10.510363
-      H       5.487486       3.966167      10.460093
-      H      10.682669       0.812386       3.211437
-      H      11.375385      -0.510655       2.963240
-      H       6.968873      13.462683      12.205132
-      H       6.748898      12.423743      11.126193
-      H      11.398639       1.428458       8.050152
-      H      10.636236       1.331547       6.745834
-      H       5.559402       4.680155       6.660940
-      H       4.741233       3.634449       7.388260
-      H      10.965383       2.838195       0.718466
-      H      10.526206       4.126248       0.055186
-      H       2.151544       6.183022       7.979588
-      H       1.693196       6.493418       9.388654
-      H      -0.065205      10.491692       7.613487
-      H       0.934641      10.534254       6.477533
-      H       1.612127       6.933760      14.819901
-      H       3.084290       7.085600      14.501194
-      H      14.370852      13.670525      11.760422
-      H      13.655238      13.242663      10.496806
-      H       5.117003      14.119782      13.262678
-      H       6.094269      15.275850      13.243879
-      H       1.684983      15.055245       2.332511
-      H       2.318871      13.688619       2.482233
-      H       3.301587      10.821578       5.287555
-      H       3.569324       9.709332       6.279080
-      H       9.402765       3.485324       4.269409
-      H       8.068278       2.776805       4.364491
-      H       5.849660       1.904585       9.354240
-      H       4.458877       2.303173       8.908431
-      H       5.856290       6.650150       3.713341
-      H       6.956707       7.685055       3.813075
-      H      14.578215      -0.136917      15.110099
-      H      15.036706       1.101780      14.370293
-      H       0.862260      12.331047      10.222329
-      H       0.576388      10.884751       9.878239
-      H      15.013369       2.687846      10.597944
-      H      14.749248       1.349716       9.941024
-      H       7.635604      12.750784      15.605874
-      H       7.063281      13.149121      14.262122
-      H       6.630981      10.323694       0.777061
-      H       6.910682       8.837082       0.837471
-      H       6.518696      10.163169      12.404063
-      H       5.158628      10.311483      11.755901
-      H      14.513415       7.228639      13.841660
-      H      15.188680       7.517995      15.165361
-      H      10.884896       7.694003      10.264136
-      H       9.537008       8.263555       9.875929
-      H      10.169920       3.541428      11.031858
-      H       9.058984       4.472429      11.468839
-      H      12.939998       0.748518       6.560183
-      H      13.359162      -0.684568       6.310259
-      H       6.806079      13.363518       2.113876
-      H       8.230720      13.707514       1.734455
-      H       1.376337       4.428271       4.859101
-      H       0.026246       3.773603       4.657706
-      H      11.202848      10.713245       9.674853
-      H      11.207901      10.618858       8.163906
-      H       0.837038       2.574495       2.447059
-      H       0.139223       3.694244       1.704691
-      H      13.344499       9.479144       4.940640
-      H      12.047898      10.250105       4.812811
-      H       8.179005       2.196707       8.280643
-      H       8.921781       3.193061       7.416086
-      H      11.996578      12.747212      15.501818
-      H      11.029996      11.611989      15.239368
-      H      11.753251       3.258077      14.048538
-      H      11.376661       2.489403      12.799853
-      H      10.727878       5.872638      11.392980
-      H      12.187517       6.272930      11.359562
-      H      12.694899       7.220715       3.599910
-      H      12.399226       8.692890       3.407107
-      H       1.995254       8.322850      11.839802
-      H       0.706423       7.563149      11.608147
-      H      10.003095       4.632780       8.907355
-      H      10.980630       4.590207       7.752146
-      H       3.257893      13.092363      14.136724
-      H       2.487394      13.891684      13.107495
-      H       2.594800       2.360087      13.222239
-      H       3.067392       1.638961      11.977840
-      H       4.204283       7.807066      12.889816
-      H       4.120864       9.063058      13.730900
-    &END COORD
-    &KIND H
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q1
-    &END KIND
-    &KIND O
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q6
-    &END KIND
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/CI/H2O-128_md_elpa.inp

@@ -1,457 +0,0 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ELPA
-  PRINT_LEVEL low
-  PROJECT H2O-128_md
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 4
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
-&FORCE_EVAL
-  METHOD Quickstep
-  &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 480
-      REL_CUTOFF 60
-    &END MGRID
-    &PRINT
-      &HIRSHFELD off
-      &END HIRSHFELD
-      &MULLIKEN off
-      &END MULLIKEN
-    &END PRINT
-    &QS
-      EPS_DEFAULT 1.0E-14
-    &END QS
-    &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 20
-      SCF_GUESS atomic
-      &OT on
-        MINIMIZER CG
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
-      &OUTER_SCF on
-        EPS_SCF 1.0E-7
-        MAX_SCF 3
-      &END OUTER_SCF
-      &PRINT
-        &RESTART off
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC 15.6404 15.6404 15.6404
-    &END CELL
-    # 128 H2O (TIP5P,1bar,300K) a = 15.6404
-    &COORD
-      O       4.963362       8.433745       6.522726
-      O       8.071195      10.247451      13.276063
-      O      13.850862      12.652854      15.313528
-      O      10.628770      14.045936      13.059901
-      O       6.325463      12.328145       3.498946
-      O       3.583600      12.446390       8.539707
-      O      14.871126      15.358423       8.766155
-      O      13.901523      10.863702       1.750201
-      O      14.067166       0.862917       3.662820
-      O      10.133858      15.114355       5.659292
-      O      12.335899      11.027651      13.245276
-      O      11.020881       3.916524       5.030404
-      O       9.394684       6.531654       5.826834
-      O      11.080390       7.885268       7.198950
-      O       8.896688       8.249600       3.615318
-      O       7.353156       1.137779       5.346406
-      O      14.726780       7.918215      10.773641
-      O       1.861458      11.989979       2.208095
-      O       5.043121       6.543380       9.229162
-      O       8.759694      11.116925       3.548469
-      O       6.997656       8.373444       9.806165
-      O       6.063005      12.809828       7.806901
-      O      10.366591       5.779853       2.712706
-      O       1.542969       4.767262      12.213947
-      O      10.685570      14.507915       8.519941
-      O      12.849421      13.198702       9.038657
-      O       0.963120      14.402597      12.834647
-      O       7.797670       4.829150      12.447033
-      O       3.835427       3.788119      12.965881
-      O       3.376860       4.479186       1.446663
-      O       2.947460       1.489874       9.046559
-      O       3.108796      14.723769       5.201095
-      O      15.204514       8.599951       0.959433
-      O      15.219684       4.238425      15.684030
-      O       4.100649       1.057601       2.040112
-      O      11.001052       2.229682      10.064311
-      O       0.478278       0.949105       2.102755
-      O      13.497545       5.548164      10.181923
-      O       7.506276       1.277199       9.722916
-      O       7.428299       4.380540       1.411980
-      O       7.928952      14.363028       9.316256
-      O       0.355839      11.996260      13.602596
-      O      10.664734       7.760921      14.011072
-      O       2.130951       6.397562       4.547882
-      O       6.997688       7.117398      14.170903
-      O       9.843852       1.807540       1.906473
-      O       4.765738       9.146359       2.409067
-      O       4.102297       1.274905       6.068037
-      O      15.014340      11.743955       4.053518
-      O      12.695114      13.021970       5.787211
-      O      13.858302       3.507332       4.146316
-      O       7.022070      10.109293       7.424303
-      O       5.539291       5.159365       2.927469
-      O       9.768643      11.517745      11.838411
-      O      10.503632       1.060928      12.343495
-      O       5.637836      14.137294       5.298814
-      O      13.230577      15.494257      12.417538
-      O      10.087712      12.367132       5.676113
-      O       3.823444      11.248314       3.611973
-      O       2.764628       9.932668      12.219621
-      O       6.337327       1.214539      14.384465
-      O       9.932541      13.322345       2.141626
-      O       8.026468       1.856250      12.446566
-      O      12.678267       4.212245       7.543967
-      O      13.171058       4.494997       1.771265
-      O       1.270597      13.402991       7.043142
-      O       2.561666      15.503539      15.004783
-      O       9.418846       5.882450       0.091388
-      O      13.279532       8.467153      13.191095
-      O      14.784685      10.103797       9.128104
-      O       5.420783       3.626432      15.485019
-      O       5.484596       2.586023       3.716333
-      O      13.407464       7.649770       5.701169
-      O      14.491627       2.828827      13.502603
-      O       6.975558       5.474364       6.932584
-      O       3.311237       6.301528       6.829047
-      O       0.998842       3.600800       9.862514
-      O       9.866483      10.306933       7.180898
-      O       2.074137      10.679976      15.509320
-      O      11.018416       9.906723       0.630304
-      O       1.183950       1.843702       7.098684
-      O      14.873704       5.527544       6.848733
-      O       2.173299       7.943131       2.110457
-      O       4.449383      11.930616      11.079086
-      O       1.710425      14.756574      10.096897
-      O       6.694784       0.922595       1.239003
-      O       4.564438      11.918442      15.363533
-      O       5.477639       4.707670      11.065326
-      O      11.342444       0.223097       3.577043
-      O       7.426077      12.972512      11.521810
-      O      11.491853       1.563182       7.107076
-      O       4.794353       4.113581       6.561312
-      O      11.305735       3.619278       0.282229
-      O       1.481140       5.957409       8.624482
-      O       0.119546      10.931817       6.783795
-      O       2.484663       6.791214      15.186771
-      O      13.950657      12.916459      11.346835
-      O       6.051702      14.320089      13.213208
-      O       2.417817      14.602343       2.749723
-      O       3.040699      10.496700       6.149311
-      O       8.648120       3.218837       3.744312
-      O       5.305757       2.668899       9.163911
-      O       6.031135       7.542813       4.011356
-      O      15.264572       0.530244      15.103544
-      O       1.202379      11.443873      10.338401
-      O      14.305770       2.092612      10.350492
-      O       7.239758      12.387106      14.813865
-      O       7.341353       9.684340       0.723854
-      O       5.857541       9.676357      11.912006
-      O      15.332365       7.094962      14.318822
-      O      10.447327       8.207812       9.585339
-      O       9.866363       4.445989      10.955351
-      O      13.658983       0.219428       6.214705
-      O       7.322356      13.965677       1.578063
-      O       0.644540       4.039583       5.338294
-      O      11.742745      10.899134       8.906616
-      O       0.863237       3.520934       2.306355
-      O      12.841333      10.018102       4.330247
-      O       8.609050       2.288503       7.430427
-      O      11.067694      12.559978      15.366360
-      O      11.923672       3.212040      13.107757
-      O      11.306237       6.632227      11.461951
-      O      12.437417       7.860470       2.936097
-      O       1.645609       7.437039      11.743266
-      O      10.045665       4.639989       7.951130
-      O       3.297915      13.397525      13.230354
-      O       2.464454       1.557718      12.716823
-      O       4.302185       8.124888      13.787389
-      H       4.581468       7.718593       7.031593
-      H       5.435252       7.997984       5.813033
-      H       8.381737       9.538324      13.839031
-      H       7.875012      10.964336      13.879239
-      H      14.014609      12.142905      16.106856
-      H      14.391871      12.234836      14.643601
-      H      10.739569      13.533892      13.861004
-      H      10.132364      13.472919      12.475551
-      H       5.425531      12.003488       3.468104
-      H       6.310811      13.012792       4.167733
-      H       2.831114      13.037692       8.558619
-      H       3.397989      11.844750       7.818728
-      H      14.215688      14.710076       8.508709
-      H      14.915685      15.962115       8.024669
-      H      14.442896      10.979475       2.531061
-      H      13.131333      10.387571       2.060586
-      H      13.235552       0.480036       3.383444
-      H      14.167503       0.581424       4.572175
-      H       9.268459      15.423495       5.391430
-      H      10.724909      15.435978       4.978521
-      H      12.682383      11.900242      13.058822
-      H      11.530377      10.974348      12.730956
-      H      10.862047       3.493530       5.874252
-      H      11.866334       3.570906       4.744068
-      H      10.010906       6.860110       6.481524
-      H       9.772826       5.701645       5.536446
-      H      10.713257       8.747058       7.002065
-      H      10.930529       7.769221       8.137196
-      H       9.008071       7.846692       4.476416
-      H       9.404635       7.694874       3.023287
-      H       7.885169       1.417698       6.091281
-      H       6.462912       1.407047       5.572662
-      H      14.465524       8.122806      11.671483
-      H      14.387942       7.036249      10.620165
-      H       1.079976      11.549099       2.541476
-      H       1.854266      11.812527       1.267515
-      H       5.627954       7.254025       9.492195
-      H       5.358566       6.280575       8.364489
-      H       8.728012      10.160756       3.517346
-      H       7.843327      11.389131       3.499416
-      H       7.064983       9.034969       9.117627
-      H       6.681536       8.854422      10.570991
-      H       6.096247      13.255760       6.960573
-      H       5.135401      12.812072       8.043075
-      H      10.251809       4.879805       3.017615
-      H      11.247569       6.019998       2.999828
-      H       2.425379       4.423632      12.353605
-      H       1.622138       5.706596      12.380127
-      H      10.435334      14.464737       7.597038
-      H       9.863861      14.392213       8.997057
-      H      12.151749      13.846631       8.940295
-      H      12.401656      12.354243       8.987406
-      H       1.041376      14.716046      11.933616
-      H       0.431193      15.065997      13.274178
-      H       7.657165       5.609226      12.983662
-      H       7.113550       4.871097      11.778862
-      H       4.492907       4.226503      12.425723
-      H       4.197120       3.813194      13.851760
-      H       3.028991       5.174958       0.888880
-      H       2.608925       4.123752       1.894070
-      H       2.354380       1.561214       8.298628
-      H       2.601814       2.111564       9.687076
-      H       2.496453      14.284442       5.791230
-      H       2.669671      14.716265       4.350599
-      H      14.931000       9.483201       0.711861
-      H      14.543448       8.311558       1.588759
-      H      14.806603       3.662787      15.040418
-      H      15.806913       4.791820      15.169104
-      H       3.487941       1.365078       1.372072
-      H       3.735668       0.223182       2.334673
-      H      10.930358       1.492019      10.670189
-      H      11.783438       2.701109      10.350422
-      H       0.373431       0.943162       1.151333
-      H      -0.331325       0.562024       2.435836
-      H      13.328483       5.602953       9.241365
-      H      13.904987       4.690509      10.302961
-      H       7.979807       1.447145      10.537237
-      H       7.699278       0.361971       9.519594
-      H       7.879980       3.677583       1.878957
-      H       6.921010       4.830270       2.087726
-      H       7.276262      13.850239       8.839522
-      H       7.900170      14.017994      10.208643
-      H       0.566590      12.917379      13.449771
-      H       0.097504      11.663383      12.743127
-      H      10.275806       6.980124      14.405182
-      H      10.496386       7.665796      13.073607
-      H       2.563595       6.556361       3.708934
-      H       1.500251       7.112689       4.631806
-      H       7.206023       7.863029      13.607998
-      H       6.088301       7.261122      14.432801
-      H       9.059286       1.416705       1.521847
-      H       9.511490       2.498088       2.479979
-      H       5.181015       8.567468       3.048333
-      H       3.954045       8.698238       2.171213
-      H       3.323672       1.528105       6.563885
-      H       3.866094       0.442374       5.658975
-      H      14.146610      12.079728       4.278314
-      H      15.272574      11.219653       4.811577
-      H      12.716562      12.455880       6.558777
-      H      11.770411      13.059590       5.542791
-      H      14.153945       2.652228       3.833869
-      H      13.419264       3.899892       3.391747
-      H       6.656515      10.977596       7.255036
-      H       6.361994       9.501768       7.090470
-      H       4.712486       5.080316       2.451678
-      H       5.521694       4.441294       3.560158
-      H       9.189146      10.923676      12.315377
-      H       9.179345      12.154039      11.433330
-      H      10.671879       0.186135      12.693725
-      H       9.549978       1.142946      12.350583
-      H       4.689829      14.268322       5.317390
-      H       5.985844      14.953053       4.938731
-      H      12.546401      14.844149      12.257863
-      H      12.876821      16.308055      12.058620
-      H       9.756019      13.254250       5.814793
-      H       9.607961      12.048315       4.911635
-      H       3.064895      11.422889       3.054873
-      H       4.291140      10.542078       3.166190
-      H       2.001271      10.248909      12.702851
-      H       2.907174      10.590416      11.538974
-      H       5.648267       1.877288      14.431286
-      H       6.585421       1.061461      15.296193
-      H       9.740490      12.519628       2.626387
-      H      10.584255      13.059982       1.491498
-      H       7.455032       1.571433      13.159709
-      H       7.941730       2.809647      12.437319
-      H      13.106722       3.411333       7.241976
-      H      13.240150       4.919265       7.226727
-      H      12.368225       4.300614       1.287626
-      H      13.862495       4.466405       1.109956
-      H       0.601526      14.024395       7.330255
-      H       0.816229      12.561332       7.005843
-      H       2.606189      15.728879      14.075552
-      H       1.751050      15.909700      15.311648
-      H       8.495514       5.631109       0.068638
-      H       9.589849       6.084955       1.011160
-      H      13.316729       9.402787      13.389684
-      H      12.379524       8.213880      13.396205
-      H      13.918259      10.505485       9.192801
-      H      14.676156       9.235384       9.515806
-      H       6.242915       3.976825      15.827883
-      H       4.811725       3.679161      16.221565
-      H       5.094286       2.686336       4.584564
-      H       4.898319       1.984198       3.257728
-      H      13.959261       6.906132       5.943560
-      H      12.760208       7.707487       6.403991
-      H      14.969381       3.387665      12.889672
-      H      13.602198       2.792224      13.150740
-      H       7.679644       4.993292       7.367401
-      H       7.415258       5.972883       6.243836
-      H       3.810284       5.488758       6.747876
-      H       2.838344       6.376576       6.000209
-      H       1.201385       4.317435       9.261147
-      H       1.095921       3.984260      10.734160
-      H       8.983144       9.978931       7.349300
-      H       9.731317      11.166458       6.781926
-      H       2.882211      11.167225      15.348581
-      H       1.472398      10.982022      14.828945
-      H      10.205799       9.598641       1.031516
-      H      11.290942       9.189004       0.058604
-      H       0.558492       1.215423       6.737713
-      H       1.132569       2.597863       6.511459
-      H      15.392637       5.068030       6.188591
-      H      15.494223       5.717274       7.552430
-      H       1.359386       8.375518       1.851964
-      H       2.491619       7.530928       1.307342
-      H       3.930723      12.466553      11.679082
-      H       4.127627      12.165120      10.208619
-      H       1.031873      14.870889       9.431517
-      H       2.312758      15.486507       9.953288
-      H       6.898133       0.021480       1.489743
-      H       5.806915       1.068076       1.565740
-      H       4.879440      12.531428      16.027803
-      H       5.343283      11.696347      14.853331
-      H       5.304646       5.468144      10.510363
-      H       5.487486       3.966167      10.460093
-      H      10.682669       0.812386       3.211437
-      H      11.375385      -0.510655       2.963240
-      H       6.968873      13.462683      12.205132
-      H       6.748898      12.423743      11.126193
-      H      11.398639       1.428458       8.050152
-      H      10.636236       1.331547       6.745834
-      H       5.559402       4.680155       6.660940
-      H       4.741233       3.634449       7.388260
-      H      10.965383       2.838195       0.718466
-      H      10.526206       4.126248       0.055186
-      H       2.151544       6.183022       7.979588
-      H       1.693196       6.493418       9.388654
-      H      -0.065205      10.491692       7.613487
-      H       0.934641      10.534254       6.477533
-      H       1.612127       6.933760      14.819901
-      H       3.084290       7.085600      14.501194
-      H      14.370852      13.670525      11.760422
-      H      13.655238      13.242663      10.496806
-      H       5.117003      14.119782      13.262678
-      H       6.094269      15.275850      13.243879
-      H       1.684983      15.055245       2.332511
-      H       2.318871      13.688619       2.482233
-      H       3.301587      10.821578       5.287555
-      H       3.569324       9.709332       6.279080
-      H       9.402765       3.485324       4.269409
-      H       8.068278       2.776805       4.364491
-      H       5.849660       1.904585       9.354240
-      H       4.458877       2.303173       8.908431
-      H       5.856290       6.650150       3.713341
-      H       6.956707       7.685055       3.813075
-      H      14.578215      -0.136917      15.110099
-      H      15.036706       1.101780      14.370293
-      H       0.862260      12.331047      10.222329
-      H       0.576388      10.884751       9.878239
-      H      15.013369       2.687846      10.597944
-      H      14.749248       1.349716       9.941024
-      H       7.635604      12.750784      15.605874
-      H       7.063281      13.149121      14.262122
-      H       6.630981      10.323694       0.777061
-      H       6.910682       8.837082       0.837471
-      H       6.518696      10.163169      12.404063
-      H       5.158628      10.311483      11.755901
-      H      14.513415       7.228639      13.841660
-      H      15.188680       7.517995      15.165361
-      H      10.884896       7.694003      10.264136
-      H       9.537008       8.263555       9.875929
-      H      10.169920       3.541428      11.031858
-      H       9.058984       4.472429      11.468839
-      H      12.939998       0.748518       6.560183
-      H      13.359162      -0.684568       6.310259
-      H       6.806079      13.363518       2.113876
-      H       8.230720      13.707514       1.734455
-      H       1.376337       4.428271       4.859101
-      H       0.026246       3.773603       4.657706
-      H      11.202848      10.713245       9.674853
-      H      11.207901      10.618858       8.163906
-      H       0.837038       2.574495       2.447059
-      H       0.139223       3.694244       1.704691
-      H      13.344499       9.479144       4.940640
-      H      12.047898      10.250105       4.812811
-      H       8.179005       2.196707       8.280643
-      H       8.921781       3.193061       7.416086
-      H      11.996578      12.747212      15.501818
-      H      11.029996      11.611989      15.239368
-      H      11.753251       3.258077      14.048538
-      H      11.376661       2.489403      12.799853
-      H      10.727878       5.872638      11.392980
-      H      12.187517       6.272930      11.359562
-      H      12.694899       7.220715       3.599910
-      H      12.399226       8.692890       3.407107
-      H       1.995254       8.322850      11.839802
-      H       0.706423       7.563149      11.608147
-      H      10.003095       4.632780       8.907355
-      H      10.980630       4.590207       7.752146
-      H       3.257893      13.092363      14.136724
-      H       2.487394      13.891684      13.107495
-      H       2.594800       2.360087      13.222239
-      H       3.067392       1.638961      11.977840
-      H       4.204283       7.807066      12.889816
-      H       4.120864       9.063058      13.730900
-    &END COORD
-    &KIND H
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q1
-    &END KIND
-    &KIND O
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q6
-    &END KIND
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/CI/H2O-32_md.inp

@@ -1,169 +0,0 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ScaLAPACK
-  PRINT_LEVEL low
-  PROJECT H2O-32_md
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 4
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
-&FORCE_EVAL
-  METHOD Quickstep
-  &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 480
-      REL_CUTOFF 60
-    &END MGRID
-    &PRINT
-      &HIRSHFELD off
-      &END HIRSHFELD
-      &MULLIKEN off
-      &END MULLIKEN
-    &END PRINT
-    &QS
-      EPS_DEFAULT 1.0E-14
-    &END QS
-    &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 20
-      SCF_GUESS atomic
-      &OT on
-        MINIMIZER CG
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
-      &OUTER_SCF on
-        EPS_SCF 1.0E-7
-        MAX_SCF 3
-      &END OUTER_SCF
-      &PRINT
-        &RESTART off
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC 9.8528 9.8528 9.8528
-    &END CELL
-    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
-    &COORD
-      O       2.280398       9.146539       5.088696
-      O       1.251703       2.406261       7.769908
-      O       1.596302       6.920128       0.656695
-      O       2.957518       3.771868       1.877387
-      O       0.228972       5.884026       6.532308
-      O       9.023431       6.119654       0.092451
-      O       7.256289       8.493641       5.772041
-      O       5.090422       9.467016       0.743177
-      O       6.330888       7.363471       3.747750
-      O       7.763819       8.349367       9.279457
-      O       8.280798       3.837153       5.799282
-      O       8.878250       2.025797       1.664102
-      O       9.160372       0.285100       6.871004
-      O       4.962043       4.134437       0.173376
-      O       2.802896       8.690383       2.435952
-      O       9.123223       3.549232       8.876721
-      O       1.453702       1.402538       2.358278
-      O       6.536550       1.146790       7.609732
-      O       2.766709       0.881503       9.544263
-      O       0.856426       2.075964       5.010625
-      O       6.386036       1.918950       0.242690
-      O       2.733023       4.452756       5.850203
-      O       4.600039       9.254314       6.575944
-      O       3.665373       6.210561       3.158420
-      O       3.371648       6.925594       7.476036
-      O       5.287920       3.270653       6.155080
-      O       5.225237       6.959594       9.582991
-      O       0.846293       5.595877       3.820630
-      O       9.785620       8.164617       3.657879
-      O       8.509982       4.430362       2.679946
-      O       1.337625       8.580920       8.272484
-      O       8.054437       9.221335       1.991376
-      H       1.762019       9.820429       5.528454
-      H       3.095987       9.107088       5.588186
-      H       0.554129       2.982634       8.082024
-      H       1.771257       2.954779       7.182181
-      H       2.112148       6.126321       0.798136
-      H       1.776389       7.463264       1.424030
-      H       3.754249       3.824017       1.349436
-      H       3.010580       4.524142       2.466878
-      H       0.939475       5.243834       6.571945
-      H       0.515723       6.520548       5.877445
-      H       9.852960       6.490366       0.393593
-      H       8.556008       6.860063      -0.294256
-      H       7.886607       7.941321       6.234506
-      H       7.793855       9.141028       5.315813
-      H       4.467366       9.971162       0.219851
-      H       5.758685      10.102795       0.998994
-      H       6.652693       7.917443       3.036562
-      H       6.711966       7.743594       4.539279
-      H       7.751955       8.745180      10.150905
-      H       7.829208       9.092212       8.679343
-      H       8.312540       3.218330       6.528858
-      H       8.508855       4.680699       6.189990
-      H       9.742249       1.704975       1.922581
-      H       8.799060       2.876412       2.095861
-      H       9.505360       1.161677       6.701213
-      H       9.920117      -0.219794       7.161006
-      H       4.749903       4.186003      -0.758595
-      H       5.248010       5.018415       0.403676
-      H       3.576065       9.078451       2.026264
-      H       2.720238       9.146974       3.273164
-      H       9.085561       4.493058       9.031660
-      H       9.215391       3.166305       9.749133
-      H       1.999705       2.060411       1.927796
-      H       1.824184       0.564565       2.081195
-      H       7.430334       0.849764       7.438978
-      H       6.576029       1.537017       8.482885
-      H       2.415851       1.576460       8.987338
-      H       2.276957       0.099537       9.289499
-      H       1.160987       1.818023       4.140602
-      H       0.350256       2.874437       4.860741
-      H       5.768804       2.638450       0.375264
-      H       7.221823       2.257514       0.563730
-      H       3.260797       5.243390       5.962382
-      H       3.347848       3.732214       5.988196
-      H       5.328688       9.073059       5.982269
-      H       5.007063       9.672150       7.334875
-      H       4.566850       6.413356       3.408312
-      H       3.273115       7.061666       2.963521
-      H       3.878372       7.435003       6.843607
-      H       3.884673       6.966316       8.283117
-      H       5.918240       3.116802       5.451335
-      H       5.355924       2.495093       6.711958
-      H       5.071858       7.687254      10.185667
-      H       6.106394       7.112302       9.241707
-      H       1.637363       5.184910       4.169264
-      H       0.427645       4.908936       3.301903
-      H       9.971698       7.227076       3.709104
-      H      10.647901       8.579244       3.629806
-      H       8.046808       5.126383       2.213838
-      H       7.995317       4.290074       3.474723
-      H       1.872601       7.864672       7.930401
-      H       0.837635       8.186808       8.987268
-      H       8.314696      10.115534       2.212519
-      H       8.687134       8.667252       2.448452
-    &END COORD
-    &KIND H
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q1
-    &END KIND
-    &KIND O
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q6
-    &END KIND
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/CI/H2O-32_md_elpa.inp

@@ -1,169 +0,0 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ELPA
-  PRINT_LEVEL low
-  PROJECT H2O-32_md
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 4
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
-&FORCE_EVAL
-  METHOD Quickstep
-  &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 480
-      REL_CUTOFF 60
-    &END MGRID
-    &PRINT
-      &HIRSHFELD off
-      &END HIRSHFELD
-      &MULLIKEN off
-      &END MULLIKEN
-    &END PRINT
-    &QS
-      EPS_DEFAULT 1.0E-14
-    &END QS
-    &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 20
-      SCF_GUESS atomic
-      &OT on
-        MINIMIZER CG
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
-      &OUTER_SCF on
-        EPS_SCF 1.0E-7
-        MAX_SCF 3
-      &END OUTER_SCF
-      &PRINT
-        &RESTART off
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC 9.8528 9.8528 9.8528
-    &END CELL
-    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
-    &COORD
-      O       2.280398       9.146539       5.088696
-      O       1.251703       2.406261       7.769908
-      O       1.596302       6.920128       0.656695
-      O       2.957518       3.771868       1.877387
-      O       0.228972       5.884026       6.532308
-      O       9.023431       6.119654       0.092451
-      O       7.256289       8.493641       5.772041
-      O       5.090422       9.467016       0.743177
-      O       6.330888       7.363471       3.747750
-      O       7.763819       8.349367       9.279457
-      O       8.280798       3.837153       5.799282
-      O       8.878250       2.025797       1.664102
-      O       9.160372       0.285100       6.871004
-      O       4.962043       4.134437       0.173376
-      O       2.802896       8.690383       2.435952
-      O       9.123223       3.549232       8.876721
-      O       1.453702       1.402538       2.358278
-      O       6.536550       1.146790       7.609732
-      O       2.766709       0.881503       9.544263
-      O       0.856426       2.075964       5.010625
-      O       6.386036       1.918950       0.242690
-      O       2.733023       4.452756       5.850203
-      O       4.600039       9.254314       6.575944
-      O       3.665373       6.210561       3.158420
-      O       3.371648       6.925594       7.476036
-      O       5.287920       3.270653       6.155080
-      O       5.225237       6.959594       9.582991
-      O       0.846293       5.595877       3.820630
-      O       9.785620       8.164617       3.657879
-      O       8.509982       4.430362       2.679946
-      O       1.337625       8.580920       8.272484
-      O       8.054437       9.221335       1.991376
-      H       1.762019       9.820429       5.528454
-      H       3.095987       9.107088       5.588186
-      H       0.554129       2.982634       8.082024
-      H       1.771257       2.954779       7.182181
-      H       2.112148       6.126321       0.798136
-      H       1.776389       7.463264       1.424030
-      H       3.754249       3.824017       1.349436
-      H       3.010580       4.524142       2.466878
-      H       0.939475       5.243834       6.571945
-      H       0.515723       6.520548       5.877445
-      H       9.852960       6.490366       0.393593
-      H       8.556008       6.860063      -0.294256
-      H       7.886607       7.941321       6.234506
-      H       7.793855       9.141028       5.315813
-      H       4.467366       9.971162       0.219851
-      H       5.758685      10.102795       0.998994
-      H       6.652693       7.917443       3.036562
-      H       6.711966       7.743594       4.539279
-      H       7.751955       8.745180      10.150905
-      H       7.829208       9.092212       8.679343
-      H       8.312540       3.218330       6.528858
-      H       8.508855       4.680699       6.189990
-      H       9.742249       1.704975       1.922581
-      H       8.799060       2.876412       2.095861
-      H       9.505360       1.161677       6.701213
-      H       9.920117      -0.219794       7.161006
-      H       4.749903       4.186003      -0.758595
-      H       5.248010       5.018415       0.403676
-      H       3.576065       9.078451       2.026264
-      H       2.720238       9.146974       3.273164
-      H       9.085561       4.493058       9.031660
-      H       9.215391       3.166305       9.749133
-      H       1.999705       2.060411       1.927796
-      H       1.824184       0.564565       2.081195
-      H       7.430334       0.849764       7.438978
-      H       6.576029       1.537017       8.482885
-      H       2.415851       1.576460       8.987338
-      H       2.276957       0.099537       9.289499
-      H       1.160987       1.818023       4.140602
-      H       0.350256       2.874437       4.860741
-      H       5.768804       2.638450       0.375264
-      H       7.221823       2.257514       0.563730
-      H       3.260797       5.243390       5.962382
-      H       3.347848       3.732214       5.988196
-      H       5.328688       9.073059       5.982269
-      H       5.007063       9.672150       7.334875
-      H       4.566850       6.413356       3.408312
-      H       3.273115       7.061666       2.963521
-      H       3.878372       7.435003       6.843607
-      H       3.884673       6.966316       8.283117
-      H       5.918240       3.116802       5.451335
-      H       5.355924       2.495093       6.711958
-      H       5.071858       7.687254      10.185667
-      H       6.106394       7.112302       9.241707
-      H       1.637363       5.184910       4.169264
-      H       0.427645       4.908936       3.301903
-      H       9.971698       7.227076       3.709104
-      H      10.647901       8.579244       3.629806
-      H       8.046808       5.126383       2.213838
-      H       7.995317       4.290074       3.474723
-      H       1.872601       7.864672       7.930401
-      H       0.837635       8.186808       8.987268
-      H       8.314696      10.115534       2.212519
-      H       8.687134       8.667252       2.448452
-    &END COORD
-    &KIND H
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q1
-    &END KIND
-    &KIND O
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q6
-    &END KIND
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/CI/H2O-64_md.inp

@@ -1,265 +0,0 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ScaLAPACK
-  PRINT_LEVEL low
-  PROJECT H2O-64_md
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 4
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
-&FORCE_EVAL
-  METHOD Quickstep
-  &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 480
-      REL_CUTOFF 60
-    &END MGRID
-    &PRINT
-      &HIRSHFELD off
-      &END HIRSHFELD
-      &MULLIKEN off
-      &END MULLIKEN
-    &END PRINT
-    &QS
-      EPS_DEFAULT 1.0E-14
-    &END QS
-    &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 20
-      SCF_GUESS atomic
-      &OT on
-        MINIMIZER CG
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
-      &OUTER_SCF on
-        EPS_SCF 1.0E-7
-        MAX_SCF 3
-      &END OUTER_SCF
-      &PRINT
-        &RESTART off
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC 12.4138 12.4138 12.4138
-    &END CELL
-    # 64 H2O (TIP5P,1bar,300K) a = 12.4138
-    &COORD
-      O      12.235322       1.376642      10.869880
-      O       6.445390       3.706940       8.650794
-      O       0.085977       2.181322       8.276663
-      O      12.052554       2.671366       2.147199
-      O      12.250036       4.190930      12.092014
-      O       7.187422       0.959062       4.733469
-      O       8.346457       7.210040       4.667644
-      O      12.361546      11.527875       8.106887
-      O       3.299984       4.440816       9.193275
-      O       2.855829       3.759909       6.552815
-      O       1.392494       6.362753       0.586172
-      O       1.858645       8.694013       2.068738
-      O       3.770231      12.094519       8.652183
-      O       6.432508       3.669828       2.772418
-      O       1.998724       1.820217       4.876440
-      O       8.248581       2.404730       6.931303
-      O       5.753814       3.360029      12.461534
-      O      11.322212       5.649239       2.236798
-      O       4.277318       2.113956      10.590808
-      O       5.405015       3.349247       5.484702
-      O       6.493278      11.869958       0.684912
-      O       3.275250       2.346576       2.425241
-      O       7.981003       6.352512       7.507970
-      O       5.985990       6.512854      12.194648
-      O      10.636714      11.856872      12.209540
-      O       9.312283       3.670384       3.508594
-      O       1.106885       5.830301       6.638695
-      O       8.008007       3.326363      10.869818
-      O      12.403000       9.687405      11.761901
-      O       4.219782       7.085315       8.153470
-      O       3.781557       8.203821      11.563272
-      O      11.088898       4.532081       7.809475
-      O      10.387548       8.408890       1.017882
-      O       1.979016       6.418091      10.374159
-      O       4.660547       0.549666       5.617403
-      O       8.745880      12.256257       8.089383
-      O       2.662041      10.489890       0.092980
-      O       7.241661      10.471815       4.226946
-      O       2.276827       0.276647      10.810417
-      O       8.887733       0.946877       1.333885
-      O       1.943554       8.088552       7.567650
-      O       9.667942       8.056759       9.868847
-      O      10.905491       8.339638       6.484782
-      O       3.507733       4.862402       1.557439
-      O       8.010457       8.642846      12.055969
-      O       8.374446      10.035932       6.690309
-      O       5.635247       6.076875       5.563993
-      O      11.728434       1.601906       5.079475
-      O       9.771134       9.814114       3.548703
-      O       3.944355      10.563450       4.687536
-      O       0.890357       6.382287       4.065806
-      O       6.862447       6.425182       2.488202
-      O       3.813963       6.595122       3.762649
-      O       6.562448       8.295463       8.807182
-      O       9.809455       0.143325       3.886553
-      O       4.117074      11.661225       2.221679
-      O       5.295317       8.735561       2.763183
-      O       9.971999       5.379339       5.340378
-      O      12.254708       8.643874       3.957116
-      O       2.344274      10.761274       6.829162
-      O       7.013416       0.643488      10.518797
-      O       5.152349      10.233624      10.359388
-      O      11.184278       5.884064      10.298279
-      O      12.252335       8.974142       9.070831
-      H      12.415139       2.233125      11.257611
-      H      11.922476       1.573799       9.986994
-      H       5.608192       3.371543       8.971482
-      H       6.731226       3.060851       8.004962
-      H      -0.169205       1.565594       7.589645
-      H      -0.455440       2.954771       8.118939
-      H      12.125168       2.826463       1.205443
-      H      12.888828       2.969761       2.504745
-      H      11.553255       4.386613      11.465566
-      H      12.818281       4.960808      12.067151
-      H       7.049495       1.772344       4.247898
-      H       6.353019       0.798145       5.174047
-      H       7.781850       7.384852       5.420566
-      H       9.103203       6.754017       5.035898
-      H      12.771232      11.788645       8.931744
-      H      12.018035      10.650652       8.276334
-      H       3.557245       3.792529       9.848846
-      H       2.543844       4.884102       9.577958
-      H       2.320235       4.521250       6.329813
-      H       2.872128       3.749963       7.509824
-      H       1.209685       7.121391       1.140501
-      H       2.238885       6.038801       0.894245
-      H       2.763109       8.856353       2.336735
-      H       1.329379       9.047369       2.783755
-      H       4.315639      11.533388       9.203449
-      H       3.098742      12.433043       9.244412
-      H       5.987369       3.448974       3.590530
-      H       5.813096       3.419344       2.086985
-      H       1.057126       1.675344       4.969379
-      H       2.248496       2.292119       5.670892
-      H       8.508264       1.653337       7.464411
-      H       8.066015       2.034597       6.067646
-      H       5.197835       2.915542      11.821572
-      H       6.630900       3.329981      12.079371
-      H      10.788986       6.436672       2.127933
-      H      11.657923       5.463602       1.359832
-      H       3.544476       1.634958      10.977765
-      H       4.755770       1.455054      10.087655
-      H       4.465371       3.375459       5.665294
-      H       5.682663       4.264430       5.524498
-      H       6.174815      11.778676       1.582954
-      H       5.713640      12.089924       0.174999
-      H       3.476076       1.498708       2.028983
-      H       2.730229       2.134295       3.182949
-      H       7.119624       5.936450       7.474030
-      H       8.536492       5.799405       6.958665
-      H       5.909499       5.717477      11.667621
-      H       6.125402       6.196758      13.087330
-      H      11.203499      12.513536      11.804844
-      H      10.260930      12.300153      12.970145
-      H       9.985036       3.927685       2.878172
-      H       8.545584       3.468329       2.972331
-      H       1.399882       6.620092       7.093246
-      H       0.963561       6.112523       5.735345
-      H       8.067363       3.674002       9.979955
-      H       8.000737       2.375959      10.756190
-      H      11.821629      10.402510      12.020482
-      H      12.206854       8.983242      12.379892
-      H       3.461473       7.606485       7.889688
-      H       3.844478       6.304711       8.560946
-      H       3.179884       7.585614      11.148494
-      H       4.401957       7.652030      12.039573
-      H      11.573777       5.053211       7.169515
-      H      10.342076       4.186083       7.320831
-      H      10.065640       8.919194       1.760981
-      H       9.629585       8.322499       0.439729
-      H       1.396302       6.546079       9.625630
-      H       1.405516       6.479759      11.138049
-      H       4.024008       1.232518       5.405828
-      H       4.736858       0.579881       6.571077
-      H       9.452293      12.313381       8.732772
-      H       8.976559      11.502788       7.545965
-      H       1.834701      10.012311       0.153462
-      H       3.295197       9.836403      -0.204175
-      H       7.056724      11.401702       4.095264
-      H       6.499038      10.020287       3.825865
-      H       1.365541       0.487338      11.013887
-      H       2.501591      -0.428131      11.417871
-      H       8.644279       1.812362       1.005409
-      H       8.142674       0.388030       1.112955
-      H       1.272659       8.365063       8.191888
-      H       2.142485       8.877768       7.063867
-      H       8.961493       7.826192       9.265523
-      H       9.227102       8.487654      10.601118
-      H      10.150144       7.758934       6.392768
-      H      10.596082       9.187988       6.167290
-      H       3.463106       4.096188       2.129414
-      H       3.919461       4.539801       0.755791
-      H       7.418998       9.394959      12.028876
-      H       7.430413       7.883095      12.106546
-      H       7.972905      10.220334       5.841196
-      H       7.675111       9.631498       7.203725
-      H       5.332446       6.381336       6.419473
-      H       5.000025       6.434186       4.943466
-      H      11.575078       2.271167       4.412540
-      H      11.219802       0.847030       4.783357
-      H       8.865342       9.721516       3.843998
-      H      10.000732      10.719285       3.758898
-      H       3.186196      10.476397       5.265333
-      H       4.407331      11.335128       5.013723
-      H       0.558187       7.255936       3.859331
-      H       0.341672       5.789383       3.552346
-      H       7.459933       6.526049       3.229193
-      H       6.696228       5.483739       2.440372
-      H       3.864872       6.313007       2.849385
-      H       2.876419       6.621201       3.953862
-      H       5.631529       8.079145       8.753997
-      H       7.003296       7.568245       8.367822
-      H       9.615413       0.527902       3.031755
-      H       8.962985       0.109366       4.332162
-      H       3.825854      11.139182       1.474087
-      H       4.063988      11.063232       2.967211
-      H       5.784391       7.914558       2.708486
-      H       4.780461       8.655167       3.566110
-      H      10.880659       5.444664       5.046607
-      H       9.593331       4.687991       4.797350
-      H      11.562317       8.960134       3.376765
-      H      11.926084       8.816948       4.839320
-      H       2.856874      11.297981       7.433660
-      H       1.492332      11.195517       6.786033
-      H       7.145820       0.090200       9.749009
-      H       7.227275       0.077690      11.260665
-      H       4.662021       9.538430      10.798155
-      H       5.994537       9.833472      10.142985
-      H      10.544299       6.595857      10.301445
-      H      11.281750       5.653082       9.374494
-      H      12.103020       8.841164      10.006916
-      H      11.491592       8.576221       8.647557
-    &END COORD
-    &KIND H
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q1
-    &END KIND
-    &KIND O
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q6
-    &END KIND
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/CI/H2O-64_md_elpa.inp

@@ -1,265 +0,0 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ELPA
-  PRINT_LEVEL low
-  PROJECT H2O-64_md
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 4
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
-&FORCE_EVAL
-  METHOD Quickstep
-  &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 480
-      REL_CUTOFF 60
-    &END MGRID
-    &PRINT
-      &HIRSHFELD off
-      &END HIRSHFELD
-      &MULLIKEN off
-      &END MULLIKEN
-    &END PRINT
-    &QS
-      EPS_DEFAULT 1.0E-14
-    &END QS
-    &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 20
-      SCF_GUESS atomic
-      &OT on
-        MINIMIZER CG
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
-      &OUTER_SCF on
-        EPS_SCF 1.0E-7
-        MAX_SCF 3
-      &END OUTER_SCF
-      &PRINT
-        &RESTART off
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC 12.4138 12.4138 12.4138
-    &END CELL
-    # 64 H2O (TIP5P,1bar,300K) a = 12.4138
-    &COORD
-      O      12.235322       1.376642      10.869880
-      O       6.445390       3.706940       8.650794
-      O       0.085977       2.181322       8.276663
-      O      12.052554       2.671366       2.147199
-      O      12.250036       4.190930      12.092014
-      O       7.187422       0.959062       4.733469
-      O       8.346457       7.210040       4.667644
-      O      12.361546      11.527875       8.106887
-      O       3.299984       4.440816       9.193275
-      O       2.855829       3.759909       6.552815
-      O       1.392494       6.362753       0.586172
-      O       1.858645       8.694013       2.068738
-      O       3.770231      12.094519       8.652183
-      O       6.432508       3.669828       2.772418
-      O       1.998724       1.820217       4.876440
-      O       8.248581       2.404730       6.931303
-      O       5.753814       3.360029      12.461534
-      O      11.322212       5.649239       2.236798
-      O       4.277318       2.113956      10.590808
-      O       5.405015       3.349247       5.484702
-      O       6.493278      11.869958       0.684912
-      O       3.275250       2.346576       2.425241
-      O       7.981003       6.352512       7.507970
-      O       5.985990       6.512854      12.194648
-      O      10.636714      11.856872      12.209540
-      O       9.312283       3.670384       3.508594
-      O       1.106885       5.830301       6.638695
-      O       8.008007       3.326363      10.869818
-      O      12.403000       9.687405      11.761901
-      O       4.219782       7.085315       8.153470
-      O       3.781557       8.203821      11.563272
-      O      11.088898       4.532081       7.809475
-      O      10.387548       8.408890       1.017882
-      O       1.979016       6.418091      10.374159
-      O       4.660547       0.549666       5.617403
-      O       8.745880      12.256257       8.089383
-      O       2.662041      10.489890       0.092980
-      O       7.241661      10.471815       4.226946
-      O       2.276827       0.276647      10.810417
-      O       8.887733       0.946877       1.333885
-      O       1.943554       8.088552       7.567650
-      O       9.667942       8.056759       9.868847
-      O      10.905491       8.339638       6.484782
-      O       3.507733       4.862402       1.557439
-      O       8.010457       8.642846      12.055969
-      O       8.374446      10.035932       6.690309
-      O       5.635247       6.076875       5.563993
-      O      11.728434       1.601906       5.079475
-      O       9.771134       9.814114       3.548703
-      O       3.944355      10.563450       4.687536
-      O       0.890357       6.382287       4.065806
-      O       6.862447       6.425182       2.488202
-      O       3.813963       6.595122       3.762649
-      O       6.562448       8.295463       8.807182
-      O       9.809455       0.143325       3.886553
-      O       4.117074      11.661225       2.221679
-      O       5.295317       8.735561       2.763183
-      O       9.971999       5.379339       5.340378
-      O      12.254708       8.643874       3.957116
-      O       2.344274      10.761274       6.829162
-      O       7.013416       0.643488      10.518797
-      O       5.152349      10.233624      10.359388
-      O      11.184278       5.884064      10.298279
-      O      12.252335       8.974142       9.070831
-      H      12.415139       2.233125      11.257611
-      H      11.922476       1.573799       9.986994
-      H       5.608192       3.371543       8.971482
-      H       6.731226       3.060851       8.004962
-      H      -0.169205       1.565594       7.589645
-      H      -0.455440       2.954771       8.118939
-      H      12.125168       2.826463       1.205443
-      H      12.888828       2.969761       2.504745
-      H      11.553255       4.386613      11.465566
-      H      12.818281       4.960808      12.067151
-      H       7.049495       1.772344       4.247898
-      H       6.353019       0.798145       5.174047
-      H       7.781850       7.384852       5.420566
-      H       9.103203       6.754017       5.035898
-      H      12.771232      11.788645       8.931744
-      H      12.018035      10.650652       8.276334
-      H       3.557245       3.792529       9.848846
-      H       2.543844       4.884102       9.577958
-      H       2.320235       4.521250       6.329813
-      H       2.872128       3.749963       7.509824
-      H       1.209685       7.121391       1.140501
-      H       2.238885       6.038801       0.894245
-      H       2.763109       8.856353       2.336735
-      H       1.329379       9.047369       2.783755
-      H       4.315639      11.533388       9.203449
-      H       3.098742      12.433043       9.244412
-      H       5.987369       3.448974       3.590530
-      H       5.813096       3.419344       2.086985
-      H       1.057126       1.675344       4.969379
-      H       2.248496       2.292119       5.670892
-      H       8.508264       1.653337       7.464411
-      H       8.066015       2.034597       6.067646
-      H       5.197835       2.915542      11.821572
-      H       6.630900       3.329981      12.079371
-      H      10.788986       6.436672       2.127933
-      H      11.657923       5.463602       1.359832
-      H       3.544476       1.634958      10.977765
-      H       4.755770       1.455054      10.087655
-      H       4.465371       3.375459       5.665294
-      H       5.682663       4.264430       5.524498
-      H       6.174815      11.778676       1.582954
-      H       5.713640      12.089924       0.174999
-      H       3.476076       1.498708       2.028983
-      H       2.730229       2.134295       3.182949
-      H       7.119624       5.936450       7.474030
-      H       8.536492       5.799405       6.958665
-      H       5.909499       5.717477      11.667621
-      H       6.125402       6.196758      13.087330
-      H      11.203499      12.513536      11.804844
-      H      10.260930      12.300153      12.970145
-      H       9.985036       3.927685       2.878172
-      H       8.545584       3.468329       2.972331
-      H       1.399882       6.620092       7.093246
-      H       0.963561       6.112523       5.735345
-      H       8.067363       3.674002       9.979955
-      H       8.000737       2.375959      10.756190
-      H      11.821629      10.402510      12.020482
-      H      12.206854       8.983242      12.379892
-      H       3.461473       7.606485       7.889688
-      H       3.844478       6.304711       8.560946
-      H       3.179884       7.585614      11.148494
-      H       4.401957       7.652030      12.039573
-      H      11.573777       5.053211       7.169515
-      H      10.342076       4.186083       7.320831
-      H      10.065640       8.919194       1.760981
-      H       9.629585       8.322499       0.439729
-      H       1.396302       6.546079       9.625630
-      H       1.405516       6.479759      11.138049
-      H       4.024008       1.232518       5.405828
-      H       4.736858       0.579881       6.571077
-      H       9.452293      12.313381       8.732772
-      H       8.976559      11.502788       7.545965
-      H       1.834701      10.012311       0.153462
-      H       3.295197       9.836403      -0.204175
-      H       7.056724      11.401702       4.095264
-      H       6.499038      10.020287       3.825865
-      H       1.365541       0.487338      11.013887
-      H       2.501591      -0.428131      11.417871
-      H       8.644279       1.812362       1.005409
-      H       8.142674       0.388030       1.112955
-      H       1.272659       8.365063       8.191888
-      H       2.142485       8.877768       7.063867
-      H       8.961493       7.826192       9.265523
-      H       9.227102       8.487654      10.601118
-      H      10.150144       7.758934       6.392768
-      H      10.596082       9.187988       6.167290
-      H       3.463106       4.096188       2.129414
-      H       3.919461       4.539801       0.755791
-      H       7.418998       9.394959      12.028876
-      H       7.430413       7.883095      12.106546
-      H       7.972905      10.220334       5.841196
-      H       7.675111       9.631498       7.203725
-      H       5.332446       6.381336       6.419473
-      H       5.000025       6.434186       4.943466
-      H      11.575078       2.271167       4.412540
-      H      11.219802       0.847030       4.783357
-      H       8.865342       9.721516       3.843998
-      H      10.000732      10.719285       3.758898
-      H       3.186196      10.476397       5.265333
-      H       4.407331      11.335128       5.013723
-      H       0.558187       7.255936       3.859331
-      H       0.341672       5.789383       3.552346
-      H       7.459933       6.526049       3.229193
-      H       6.696228       5.483739       2.440372
-      H       3.864872       6.313007       2.849385
-      H       2.876419       6.621201       3.953862
-      H       5.631529       8.079145       8.753997
-      H       7.003296       7.568245       8.367822
-      H       9.615413       0.527902       3.031755
-      H       8.962985       0.109366       4.332162
-      H       3.825854      11.139182       1.474087
-      H       4.063988      11.063232       2.967211
-      H       5.784391       7.914558       2.708486
-      H       4.780461       8.655167       3.566110
-      H      10.880659       5.444664       5.046607
-      H       9.593331       4.687991       4.797350
-      H      11.562317       8.960134       3.376765
-      H      11.926084       8.816948       4.839320
-      H       2.856874      11.297981       7.433660
-      H       1.492332      11.195517       6.786033
-      H       7.145820       0.090200       9.749009
-      H       7.227275       0.077690      11.260665
-      H       4.662021       9.538430      10.798155
-      H       5.994537       9.833472      10.142985
-      H      10.544299       6.595857      10.301445
-      H      11.281750       5.653082       9.374494
-      H      12.103020       8.841164      10.006916
-      H      11.491592       8.576221       8.647557
-    &END COORD
-    &KIND H
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q1
-    &END KIND
-    &KIND O
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q6
-    &END KIND
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/Fayalite-FIST/README.md

@@ -2,13 +2,15 @@
 
 ## Description
 
-This is a short molecular dynamics run of 1'000 time steps in a NPT ensemble at 300K. It consists of
-28'000 atoms - a 103 supercell with 28 atoms of iron silicate (Fe2SiO4, also known as Fayalite) per
-unit cell. The simulation employs a classical potential (Morse with a hard-core repulsive term and
-5.5 angstrom cutoff) with long-range electrostatics using Smoothed Particle Mesh Ewald (SPME)
-summation. While CP2K does support classical potentials via the Frontiers In Simulation Technology
-(FIST) module, this is not a typical calculation for CP2K but is included to give an impression of
-the performance difference between machines for the MM part of a QM/MM calculation.
+This is a short molecular dynamics run of 1'000 time steps in a NPT ensemble at
+300K. It consists of 28'000 atoms - a 103 supercell with 28 atoms of iron silicate
+(Fe2SiO4, also known as Fayalite) per unit cell. The simulation employs a classical
+potential (Morse with a hard-core repulsive term and 5.5 angstrom cutoff) with
+long-range electrostatics using Smoothed Particle Mesh Ewald (SPME) summation.
+While CP2K does support classical potentials via the Frontiers In Simulation
+Technology (FIST) module, this is not a typical calculation for CP2K but is
+included to give an impression of the performance difference between machines
+for the MM part of a QM/MM calculation.
 
 ## Benchmarks
 
@@ -16,8 +18,8 @@ the performance difference between machines for the MM part of a QM/MM calculati
 
 ## Results
 
-The best configurations are shown below. Click the links under "Detailed Results" to see more
-detail.
+The best configurations are shown below.
+Click the links under "Detailed Results" to see more detail.
 
 | Machine Name | Architecture | Date       | SVN Revision | Fastest time (s) | Number of Cores | Number of Threads                 | Detailed Results                                                      |
 | ------------ | ------------ | ---------- | ------------ | ---------------- | --------------- | --------------------------------- | --------------------------------------------------------------------- |

benchmarks/Fayalite-FIST/fayalite.inp

@@ -1,9 +1,116 @@
 &GLOBAL
-  PRINT_LEVEL LOW
   PROJECT_NAME fayalite_pedone_md
   RUN_TYPE MD
+  PRINT_LEVEL LOW
 &END GLOBAL
 
+&FORCE_EVAL
+  METHOD FIST
+  STRESS_TENSOR ANALYTICAL
+  &MM
+    &FORCEFIELD
+      &CHARGE
+         ATOM Fe
+         CHARGE 1.2
+      &END CHARGE
+      &CHARGE
+         ATOM Si
+         CHARGE 2.4
+      &END CHARGE
+      &CHARGE
+         ATOM O
+         CHARGE -1.2
+      &END CHARGE
+      IGNORE_MISSING_CRITICAL_PARAMS
+      &NONBONDED
+         &GENPOT
+            ATOMS Fe O
+            FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
+            PARAMETERS D A R C
+            RCUT 5.5
+            VALUES 0.078171 1.822638 2.658163 2.0
+            UNITS eV angstrom^-1 angstrom eV*angstrom^12
+            VARIABLES X
+         &END GENPOT
+         &GENPOT
+            ATOMS Si O
+            FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
+            PARAMETERS D A R C
+            RCUT 5.5
+            VALUES 0.340554 2.006700 2.100000 1.0
+            UNITS eV angstrom^-1 angstrom eV*angstrom^12
+            VARIABLES X
+         &END GENPOT
+         &GENPOT
+            ATOMS O O
+            FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
+            PARAMETERS D A R C
+            RCUT 5.5
+            VALUES 0.042395 1.379316 3.618701 22.0
+            UNITS eV angstrom^-1 angstrom eV*angstrom^12
+            VARIABLES X
+         &END GENPOT
+      &END NONBONDED
+      &SPLINE
+         EMAX_SPLINE [eV] 100
+      &END SPLINE
+    &END FORCEFIELD
+    &POISSON
+       &EWALD
+          EWALD_TYPE SPME
+          GMAX 15 33 19
+       &END EWALD
+    &END POISSON
+  &END MM
+
+  &SUBSYS
+    &CELL
+      ABC 4.8195 10.4788 6.0873
+       MULTIPLE_UNIT_CELL 10 10 10
+    &END CELL
+    &TOPOLOGY
+       MULTIPLE_UNIT_CELL 10 10 10
+    &END TOPOLOGY
+    &COORD
+       SCALED
+       ! Fe1 and symmetric images
+       Fe 0.0 0.0 0.0
+       Fe 0.5 0.5 0.5
+       Fe 0.0 0.0 0.5
+       Fe 0.5 0.5 0.0
+       ! Fe2
+       Fe 0.98598 0.28026 0.25
+       Fe 0.51402 0.78026 0.25
+       Fe 0.01402 0.71974 0.75
+       Fe 0.48698 0.21974 0.75
+       ! Si
+       Si 0.43122 0.09765 0.25
+       Si 0.06878 0.59765 0.25
+       Si 0.56878 0.90235 0.75
+       Si 0.93122 0.40235 0.75
+       ! O1
+       O 0.76814 0.09217 0.25
+       O 0.73186 0.59217 0.25
+       O 0.23186 0.90783 0.75
+       O 0.26814 0.40783 0.75
+       ! O2
+       O 0.20895 0.45365 0.25
+       O 0.29015 0.95365 0.25
+       O 0.79105 0.54635 0.75
+       O 0.70895 0.04635 0.75
+       ! O3 (8 symmetric images)
+       O 0.28897 0.16563 0.03643
+       O 0.21103 0.66563 0.46357
+       O 0.71103 0.83437 0.53643
+       O 0.78897 0.33437 0.96357
+       O 0.71103 0.83437 0.96357
+       O 0.78897 0.33437 0.53643
+       O 0.28897 0.16563 0.46357
+       O 0.21103 0.66563 0.03643
+    &END COORD
+  &END SUBSYS
+&END FORCE_EVAL
+
 &MOTION
   &MD
     ENSEMBLE NPT_I
@@ -11,7 +118,7 @@
     TEMPERATURE 300
     TIMESTEP 2.0
     &BAROSTAT
-      PRESSURE 1.0
+       PRESSURE 1.0
     &END BAROSTAT
     &THERMOSTAT
       &NOSE
@@ -20,108 +127,3 @@
   &END MD
 &END MOTION
 
-&FORCE_EVAL
-  METHOD FIST
-  STRESS_TENSOR ANALYTICAL
-  &MM
-    &FORCEFIELD
-      IGNORE_MISSING_CRITICAL_PARAMS
-      &CHARGE
-        ATOM Fe
-        CHARGE 1.2
-      &END CHARGE
-      &CHARGE
-        ATOM Si
-        CHARGE 2.4
-      &END CHARGE
-      &CHARGE
-        ATOM O
-        CHARGE -1.2
-      &END CHARGE
-      &NONBONDED
-        &GENPOT
-          ATOMS Fe O
-          FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
-          PARAMETERS D A R C
-          RCUT 5.5
-          UNITS eV angstrom^-1 angstrom eV*angstrom^12
-          VALUES 0.078171 1.822638 2.658163 2.0
-          VARIABLES X
-        &END GENPOT
-        &GENPOT
-          ATOMS Si O
-          FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
-          PARAMETERS D A R C
-          RCUT 5.5
-          UNITS eV angstrom^-1 angstrom eV*angstrom^12
-          VALUES 0.340554 2.006700 2.100000 1.0
-          VARIABLES X
-        &END GENPOT
-        &GENPOT
-          ATOMS O O
-          FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
-          PARAMETERS D A R C
-          RCUT 5.5
-          UNITS eV angstrom^-1 angstrom eV*angstrom^12
-          VALUES 0.042395 1.379316 3.618701 22.0
-          VARIABLES X
-        &END GENPOT
-      &END NONBONDED
-      &SPLINE
-        EMAX_SPLINE [eV] 100
-      &END SPLINE
-    &END FORCEFIELD
-    &POISSON
-      &EWALD
-        EWALD_TYPE SPME
-        GMAX 15 33 19
-      &END EWALD
-    &END POISSON
-  &END MM
-  &SUBSYS
-    &CELL
-      ABC 4.8195 10.4788 6.0873
-      MULTIPLE_UNIT_CELL 10 10 10
-    &END CELL
-    &COORD
-      SCALED
-      ! Fe1 and symmetric images
-      Fe 0.0 0.0 0.0
-      Fe 0.5 0.5 0.5
-      Fe 0.0 0.0 0.5
-      Fe 0.5 0.5 0.0
-      ! Fe2
-      Fe 0.98598 0.28026 0.25
-      Fe 0.51402 0.78026 0.25
-      Fe 0.01402 0.71974 0.75
-      Fe 0.48698 0.21974 0.75
-      ! Si
-      Si 0.43122 0.09765 0.25
-      Si 0.06878 0.59765 0.25
-      Si 0.56878 0.90235 0.75
-      Si 0.93122 0.40235 0.75
-      ! O1
-      O 0.76814 0.09217 0.25
-      O 0.73186 0.59217 0.25
-      O 0.23186 0.90783 0.75
-      O 0.26814 0.40783 0.75
-      ! O2
-      O 0.20895 0.45365 0.25
-      O 0.29015 0.95365 0.25
-      O 0.79105 0.54635 0.75
-      O 0.70895 0.04635 0.75
-      ! O3 (8 symmetric images)
-      O 0.28897 0.16563 0.03643
-      O 0.21103 0.66563 0.46357
-      O 0.71103 0.83437 0.53643
-      O 0.78897 0.33437 0.96357
-      O 0.71103 0.83437 0.96357
-      O 0.78897 0.33437 0.53643
-      O 0.28897 0.16563 0.46357
-      O 0.21103 0.66563 0.03643
-    &END COORD
-    &TOPOLOGY
-      MULTIPLE_UNIT_CELL 10 10 10
-    &END TOPOLOGY
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/QMMM_CBD_PHY/CBD_PHY.inp

@@ -1,103 +1,53 @@
 &GLOBAL
-  PRINT_LEVEL LOW
   PROJECT force-opt-qmmm
   RUN_TYPE MD
+  PRINT_LEVEL LOW
 &END GLOBAL
 
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 5
-    TEMPERATURE 300
-    TIMESTEP 1
-  &END MD
-&END MOTION
-
 &FORCE_EVAL
   METHOD QMMM
+
   &DFT
-    BASIS_SET_FILE_NAME BASIS_MOLOPT
     CHARGE 1
     MULTIPLICITY 1
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME  BASIS_MOLOPT
+    POTENTIAL_FILE_NAME  POTENTIAL
+
     &MGRID
-      COMMENSURATE
       CUTOFF 400
+      COMMENSURATE
     &END MGRID
-    &QS
-      EPS_DEFAULT 1.0E-12
-      METHOD GPW
-    &END QS
-    &SCF  ! Parameters controlling the convergence of the scf. This section should not be changed.
+    &SCF                        ! Parameters controlling the convergence of the scf. This section should not be changed.
+      SCF_GUESS RESTART
       EPS_SCF 1.0E-6
       MAX_SCF 300
-      &OT T
-        MINIMIZER DIIS
-        PRECONDITIONER FULL_ALL
-        STEPSIZE 1.4999999999999999E-01
+      &OT  T
+        MINIMIZER  DIIS
+        STEPSIZE     1.4999999999999999E-01
+        PRECONDITIONER  FULL_ALL
       &END OT
     &END SCF
-    &XC  ! Parameters needed to compute the electronic exchange potential
+    &XC                        ! Parameters needed to compute the electronic exchange potential
       &XC_FUNCTIONAL PBE
       &END XC_FUNCTIONAL
     &END XC
+    &QS
+     METHOD GPW
+     EPS_DEFAULT 1.0E-12
+    &END QS
   &END DFT
-  &MM
-    &FORCEFIELD
-      DO_NONBONDED .TRUE.
-      EI_SCALE14 1.0
-      PARMTYPE AMBER
-      PARM_FILE_NAME CBD_PHY.prmtop
-      VDW_SCALE14 1.0
-      &SPLINE
-        EMAX_SPLINE 1.0E14
-        RCUT_NB [angstrom] 12
-      &END SPLINE
-    &END FORCEFIELD
-    &POISSON
-      &EWALD
-        ALPHA .40
-        EWALD_TYPE SPME
-        GMAX 80
-      &END EWALD
-    &END POISSON
-    &PRINT
-      #      &FF_INFO OFF
-      #      &END FF_INFO
-    &END PRINT
-  &END MM
-  &QMMM  ! This defines the QS cell in the QMMM calc
-    ECOUPL GAUSS
-    USE_GEEP_LIB 15
+
+  &QMMM        ! This defines the QS cell in the QMMM calc
     &CELL
       ABC 25 25 25
       PERIODIC XYZ
     &END CELL
-    &LINK  ! !Separate link for each cut atom bond
-      LINK_TYPE IMOMM
-      MM_INDEX 550
-      QMMM_SCALE_FACTOR 0
-      QM_INDEX 7953
-      QM_KIND H
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 7978
-      QMMM_SCALE_FACTOR 0
-      QM_INDEX 7984
-      QM_KIND H
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 7972
-      QMMM_SCALE_FACTOR 0
-      QM_INDEX 7987
-      QM_KIND H
-    &END LINK
-    &PERIODIC  # apply periodic potential
+    ECOUPL GAUSS
+    USE_GEEP_LIB 15
+    &PERIODIC # apply periodic potential
       #turn on/off coupling/recoupling of the QM multipole
       &MULTIPOLE ON
-      &END MULTIPOLE
+      &END
     &END PERIODIC
     &QM_KIND O
       MM_INDEX 7922 7947
@@ -111,41 +61,99 @@
     &QM_KIND H
       MM_INDEX 7914 7917 7921 7924 7927 7932 7935 7940 7943 7949 7951 7952 7954 7955 7957 7958 7959 7961 7962 7963 7965 7966 7967 7969 7970 7971 7985 7986 7988 7989
     &END QM_KIND
+    &LINK                               ! !Separate link for each cut atom bond
+    QM_KIND H
+    MM_INDEX 550
+    QM_INDEX 7953
+    LINK_TYPE IMOMM
+    QMMM_SCALE_FACTOR 0
+    &END LINK
+    &LINK
+    QM_KIND H
+    MM_INDEX 7978
+    QM_INDEX 7984
+    LINK_TYPE IMOMM
+    QMMM_SCALE_FACTOR 0
+    &END LINK
+   &LINK
+    QM_KIND H
+    MM_INDEX 7972
+    QM_INDEX 7987
+    LINK_TYPE IMOMM
+    QMMM_SCALE_FACTOR 0
+    &END LINK
   &END QMMM
+
+  &MM
+    &FORCEFIELD
+      PARMTYPE AMBER
+      DO_NONBONDED .TRUE.
+      PARM_FILE_NAME CBD_PHY.prmtop
+      EI_SCALE14 1.0
+      VDW_SCALE14 1.0
+      &SPLINE
+        EMAX_SPLINE 1.0E14
+        RCUT_NB [angstrom] 12
+      &END SPLINE
+    &END FORCEFIELD
+    &POISSON
+      &EWALD
+        EWALD_TYPE SPME
+        ALPHA .40
+        GMAX 80
+      &END EWALD
+    &END POISSON
+    &PRINT
+#      &FF_INFO OFF
+#      &END FF_INFO
+    &END PRINT
+  &END MM
+
+
   &SUBSYS
     &CELL
-      ABC 119.004 119.004 119.004
-      #      PERIODIC XYZ
+      ABC 119.004  119.004  119.004
+#      PERIODIC XYZ
       ALPHA_BETA_GAMMA 90 90 90
     &END CELL
-    &KIND H
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT H
-      POTENTIAL GTH-PBE-q1
-    &END KIND
-    &KIND C
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT C
-      POTENTIAL GTH-PBE-q4
-    &END KIND
-    &KIND N
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT N
-      POTENTIAL GTH-PBE-q5
-    &END KIND
-    &KIND O
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT O
-      POTENTIAL GTH-PBE-q6
-    &END KIND
-    &TOPOLOGY  ! Section used to center the atomic coordinates in the given box. Useful for big molecules
+    &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules
       CONN_FILE_FORMAT AMBER
       CONN_FILE_NAME CBD_PHY.prmtop
       COORD_FILE_FORMAT PDB
       COORD_FILE_NAME CBD_PHY.pdb
       &CENTER_COORDINATES
-        CENTER_POINT 9.5 11.7 15.3
+        CENTER_POINT  9.5 11.7 15.3
       &END CENTER_COORDINATES
     &END TOPOLOGY
+    &KIND H
+      ELEMENT H
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-PBE-q1
+    &END KIND
+    &KIND C
+      ELEMENT C
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-PBE-q4
+    &END KIND
+    &KIND N
+      ELEMENT N
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-PBE-q5
+    &END KIND
+    &KIND O
+      ELEMENT O
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-PBE-q6
+    &END KIND
   &END SUBSYS
+
 &END FORCE_EVAL
+
+&MOTION
+   &MD
+      ENSEMBLE NVE
+      STEPS 5
+      TEMPERATURE 300
+      TIMESTEP 1
+   &END MD
+&END MOTION

benchmarks/QMMM_CBD_PHY/README.md

@@ -2,20 +2,22 @@
 
 ## Description
 
-This benchmark performs a short QM/MM MD simulation of 5 steps. The CBD_PHY system contains a
-phytochrome dimer (PBD-ID: 4O0P) with a bound chromophore, solvated in water. There are 68 QM atoms
-in this system and 167,922 atoms in total. The QM atoms are modelled using the GPW method with the
-DZVP-MOLOPT-GTH basis set and PBE XC functional. For the MM part the Amber03 forcefield is used for
-the protein and water molecules are treated using the TIP3P model. The QM/MM coupling is described
-with the Gaussian Expansion of the Electrostatic Potential (GEEP) method, and the bonds between the
-QM and MM atoms are treated using the Generalized Hybrid Orbital (GHO) method.
+This benchmark performs a short QM/MM MD simulation of 5 steps.
+The CBD_PHY system contains a phytochrome dimer (PBD-ID: 4O0P) with a bound
+chromophore, solvated in water. There are 68 QM atoms in this system and 167,922
+atoms in total. The QM atoms are modelled using the GPW method with the DZVP-MOLOPT-GTH
+basis set and PBE XC functional. For the MM part the Amber03 forcefield is used
+for the protein and water molecules are treated using the TIP3P model. The QM/MM
+coupling is described with the Gaussian Expansion of the Electrostatic Potential
+(GEEP) method, and the bonds between the QM and MM atoms are treated using the
+Generalized Hybrid Orbital (GHO) method.
 
 ## Files description
 
 `CBD_PHY.inp` - CP2K input file.
 
-`CBD_PHY.prmtop` - Amber forcefield for MM atoms. The Amber03 forcefield and the TIP3P water model
-are used.
+`CBD_PHY.prmtop` - Amber forcefield for MM atoms. The Amber03 forcefield and
+the TIP3P water model are used.
 
 `CBD_PHY.pdb` - Atomic input coordinates.
 

benchmarks/QMMM_ClC/ClC-19.inp

@@ -1,89 +1,54 @@
 &GLOBAL
-  PRINT_LEVEL LOW
   PROJECT CIC
   RUN_TYPE MD
+  PRINT_LEVEL LOW
 &END GLOBAL
 
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 5
-    TEMPERATURE 300
-    TIMESTEP 1
-  &END MD
-&END MOTION
-
 &FORCE_EVAL
   METHOD QMMM
+
   &DFT
-    BASIS_SET_FILE_NAME BASIS_MOLOPT
     CHARGE 1
     MULTIPLICITY 1
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME  BASIS_MOLOPT
+    POTENTIAL_FILE_NAME  POTENTIAL
+
     &MGRID
-      COMMENSURATE
       CUTOFF 400
+      COMMENSURATE
     &END MGRID
-    &QS
-      EPS_DEFAULT 1.0E-12
-      METHOD GPW
-    &END QS
-    &SCF  ! Parameters controlling the convergence of the scf. This section should not be changed.
+    &SCF                        ! Parameters controlling the convergence of the scf. This section should not be changed.
+      SCF_GUESS RESTART
       EPS_SCF 1.0E-6
       MAX_SCF 300
-      &OT T
-        MINIMIZER DIIS
-        PRECONDITIONER FULL_ALL
-        STEPSIZE 1.4999999999999999E-01
+      &OT  T
+        MINIMIZER  DIIS
+        STEPSIZE     1.4999999999999999E-01
+        PRECONDITIONER  FULL_ALL
       &END OT
     &END SCF
-    &XC  ! Parameters needed to compute the electronic exchange potential
+    &XC                        ! Parameters needed to compute the electronic exchange potential
       &XC_FUNCTIONAL BLYP
       &END XC_FUNCTIONAL
     &END XC
+    &QS
+     METHOD GPW
+     EPS_DEFAULT 1.0E-12
+    &END QS
   &END DFT
-  &MM
-    &FORCEFIELD
-      DO_NONBONDED .TRUE.
-      EI_SCALE14 1.0
-      PARMTYPE AMBER
-      PARM_FILE_NAME ClC.prmtop
-      VDW_SCALE14 1.0
-      &SPLINE
-        EMAX_SPLINE 1.0E14
-        RCUT_NB [angstrom] 12
-      &END SPLINE
-    &END FORCEFIELD
-    &POISSON
-      &EWALD
-        ALPHA .40
-        EWALD_TYPE SPME
-        GMAX 80
-      &END EWALD
-    &END POISSON
-  &END MM
-  &QMMM  ! This defines the QS cell in the QMMM calc
-    CENTER EVERY_STEP
-    ECOUPL GAUSS
-    USE_GEEP_LIB 15
+
+  &QMMM        ! This defines the QS cell in the QMMM calc
     &CELL
       ABC 17.7 17.7 17.7
       PERIODIC XYZ
     &END CELL
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 2878
-      QM_INDEX 2880
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 2070
-      QM_INDEX 2072
-    &END LINK
-    &PERIODIC  # apply periodic potential
+    CENTER EVERY_STEP
+    ECOUPL GAUSS
+    USE_GEEP_LIB 15
+    &PERIODIC # apply periodic potential
       #turn on/off coupling/recoupling of the QM multipole
       &MULTIPOLE ON
-      &END MULTIPOLE
+      &END
     &END PERIODIC
     &QM_KIND O
       MM_INDEX 2887 2888 2080 2079
@@ -94,47 +59,90 @@
     &QM_KIND H
       MM_INDEX 2884 2885 2881 2882 2074 2073 2077 2076 2081
     &END QM_KIND
-  &END QMMM
+    &LINK
+       MM_INDEX 2878
+       QM_INDEX 2880
+       LINK_TYPE IMOMM
+    &END LINK
+    &LINK
+       MM_INDEX 2070
+       QM_INDEX 2072
+       LINK_TYPE IMOMM
+    &END LINK
+ &END QMMM
+ &MM
+    &FORCEFIELD
+      PARMTYPE AMBER
+      PARM_FILE_NAME ClC.prmtop
+      DO_NONBONDED .TRUE.
+      EI_SCALE14 1.0
+      VDW_SCALE14 1.0
+      &SPLINE
+        EMAX_SPLINE 1.0E14
+        RCUT_NB [angstrom] 12
+      &END SPLINE
+    &END FORCEFIELD
+    &POISSON
+      &EWALD
+        EWALD_TYPE SPME
+        ALPHA .40
+        GMAX 80
+      &END EWALD
+    &END POISSON
+  &END MM
+
+
   &SUBSYS
     &CELL
-      ABC 126.9338000 126.9338000 90.6262000
-      ALPHA_BETA_GAMMA 90 90 90
+      ABC 126.9338000 126.9338000  90.6262000
       PERIODIC XYZ
+      ALPHA_BETA_GAMMA 90 90 90
     &END CELL
-    &KIND H
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT H
-      POTENTIAL GTH-BLYP-q1
-    &END KIND
-    &KIND C
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT C
-      POTENTIAL GTH-BLYP-q4
-    &END KIND
-    &KIND O
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT O
-      POTENTIAL GTH-BLYP-q6
-    &END KIND
-    &KIND CL-
-      ELEMENT CL
-    &END KIND
-    &KIND NA+
-      ELEMENT NA
-    &END KIND
-    &KIND HX1
-      ELEMENT H
-    &END KIND
-    &KIND HX2
-      ELEMENT H
-    &END KIND
-    &TOPOLOGY  ! Section used to center the atomic coordinates in the given box. Useful for big molecules
+    &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules
       CONN_FILE_FORMAT AMBER
       CONN_FILE_NAME ClC.prmtop
       COORD_FILE_FORMAT PDB
-      COORD_FILE_NAME ClC.pdb
+      COORD_FILE_NAME  ClC.pdb
       &CENTER_COORDINATES
       &END CENTER_COORDINATES
     &END TOPOLOGY
+    &KIND H
+      ELEMENT H
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q1
+    &END KIND
+    &KIND C
+      ELEMENT C
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q4
+    &END KIND
+   &KIND O
+      ELEMENT O
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q6
+    &END KIND
+   &KIND CL-
+      ELEMENT CL
+   &END KIND
+   &KIND NA+
+      ELEMENT NA
+   &END KIND
+   &KIND HX1
+      ELEMENT H
+   &END KIND
+   &KIND HX2
+      ELEMENT H
+   &END KIND
   &END SUBSYS
+
 &END FORCE_EVAL
+
+&MOTION
+   &MD
+      ENSEMBLE NVE
+      STEPS 5
+      TEMPERATURE 300
+      TIMESTEP 1
+   &END MD
+&END MOTION
+

benchmarks/QMMM_ClC/ClC-253.inp

@@ -1,53 +1,190 @@
 &GLOBAL
-  PRINT_LEVEL LOW
   PROJECT CIC
   RUN_TYPE MD
+  PRINT_LEVEL LOW
 &END GLOBAL
 
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 5
-    TEMPERATURE 300
-    TIMESTEP 1
-  &END MD
-&END MOTION
-
 &FORCE_EVAL
   METHOD QMMM
+
   &DFT
-    BASIS_SET_FILE_NAME BASIS_MOLOPT
     CHARGE 1
     MULTIPLICITY 1
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME  BASIS_MOLOPT
+    POTENTIAL_FILE_NAME  POTENTIAL
+
     &MGRID
-      COMMENSURATE
       CUTOFF 300
+      COMMENSURATE
     &END MGRID
-    &QS
-      EPS_DEFAULT 1.0E-12
-      METHOD GPW
-    &END QS
-    &SCF  ! Parameters controlling the convergence of the scf. This section should not be changed.
+    &SCF                        ! Parameters controlling the convergence of the scf. This section should not be changed.
+      SCF_GUESS RESTART
       EPS_SCF 1.0E-6
       MAX_SCF 300
-      &OT T
-        MINIMIZER DIIS
-        PRECONDITIONER FULL_ALL
-        STEPSIZE 1.4999999999999999E-01
+      &OT  T
+        MINIMIZER  DIIS
+        STEPSIZE     1.4999999999999999E-01
+        PRECONDITIONER  FULL_ALL
       &END OT
     &END SCF
-    &XC  ! Parameters needed to compute the electronic exchange potential
+    &XC                        ! Parameters needed to compute the electronic exchange potential
       &XC_FUNCTIONAL BLYP
       &END XC_FUNCTIONAL
     &END XC
+    &QS
+     METHOD GPW
+     EPS_DEFAULT 1.0E-12
+    &END QS
   &END DFT
-  &MM
+
+  &QMMM        ! This defines the QS cell in the QMMM calc
+    &CELL
+      ABC 27.517 25.316 25.316
+      PERIODIC XYZ
+    &END CELL
+    CENTER EVERY_STEP
+    ECOUPL GAUSS
+    USE_GEEP_LIB 15
+    &PERIODIC # apply periodic potential
+      #turn on/off coupling/recoupling of the QM multipole
+      &MULTIPOLE ON
+      &END
+    &END PERIODIC
+    PARALLEL_SCHEME GRID
+&QM_KIND S
+  MM_INDEX 2901
+&END QM_KIND
+&QM_KIND H
+  MM_INDEX 1453 1455 1457 1459 1460 1461 1463 1464 1466 1467 1468 2069 2862
+  MM_INDEX 2071 2073 2074 2076 2077 2081 2085 2087 2088 2120 2122 2124 2126
+  MM_INDEX 2127 2128 2130 2131 2132 2623 2625 2627 2628 2630 2632 2633 2634
+  MM_INDEX 2636 2637 2638 2662 2664 2666 2667 2668 2672 2674 2676 2677 2680
+  MM_INDEX 2682 2684 2686 2688 2804 2806 2808 2809 2812 2814 2816 2818 2820
+  MM_INDEX 2866 2867 2869 2870 2877 2879 2881 2882 2884 2885 2892 2894 2896
+  MM_INDEX 2897 2899 2900 2903 2904 2905 5265 5266 5269 5271 5273 5275 5277
+  MM_INDEX 5904 5906 5907 5908 5910 5911 5913 5914 5915 5947 5948 5949 5986
+  MM_INDEX 5988 5990 5992 5993 5994 5996 6576 6578 6579 6582 6584 6587 6589
+  MM_INDEX 6591
+&END QM_KIND
+&QM_KIND N
+  MM_INDEX 1452 2068 2084 2119 2622 2661 2671 2803 2876 2891 5985 2861
+&END QM_KIND
+&QM_KIND O
+  MM_INDEX 1451 2067 2079 2080 2083 2670 2822 2872 2873 2875 2887 2888 2890
+  MM_INDEX 5995 6586
+  MM_INDEX 2118 2860 2802 5984 2621
+&END QM_KIND
+&QM_KIND C
+  MM_INDEX 1450 1454 1456 1458 1462 1465 2066 2070 2072 2075 2078 2082 2086
+  MM_INDEX 2121 2123 2125 2129 2624 2626 2629 2631 2635 2663 2665 2669 2673
+  MM_INDEX 2675 2678 2679 2681 2683 2685 2687 2805 2807 2810 2811 2813 2815
+  MM_INDEX 2817 2819 2863 2865 2868 2871 2874 2878 2880 2883 2886 2889 2893
+  MM_INDEX 2895 2898 2902 5264 5267 5268 5270 5272 5274 5276 5903 5905 5909
+  MM_INDEX 5912 5946 5987 5989 5991 6575 6577 6580 6581 6583 6585 6588 6590
+  MM_INDEX 2859 2801 5983 2620 2117
+&END QM_KIND
+&LINK
+   MM_INDEX 5968
+   QM_INDEX 5983
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 2786
+   QM_INDEX 2801
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 2844
+   QM_INDEX 2859
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 2906
+   QM_INDEX 2893
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 5944
+   QM_INDEX 5946
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 6592
+   QM_INDEX 6575
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 1469
+   QM_INDEX 1454
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 2617
+   QM_INDEX 2620
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 5901
+   QM_INDEX 5903
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 5262
+   QM_INDEX 5264
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 2133
+   QM_INDEX 2121
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 2107
+   QM_INDEX 2117
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 2089
+   QM_INDEX 2086
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 2046
+   QM_INDEX 2066
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 2689
+   QM_INDEX 2673
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 2639
+   QM_INDEX 2624
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 2821
+   QM_INDEX 2805
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 1447
+   QM_INDEX 1450
+   LINK_TYPE IMOMM
+&END LINK
+&LINK
+   MM_INDEX 5997
+   QM_INDEX 5987
+   LINK_TYPE IMOMM
+&END LINK
+ &END QMMM
+ &MM
     &FORCEFIELD
-      DO_NONBONDED .TRUE.
-      EI_SCALE14 1.0
       PARMTYPE AMBER
       PARM_FILE_NAME ClC.prmtop
+      DO_NONBONDED .TRUE.
+      EI_SCALE14 1.0
       VDW_SCALE14 1.0
       &SPLINE
         EMAX_SPLINE 1.0E14
@@ -56,204 +193,74 @@
     &END FORCEFIELD
     &POISSON
       &EWALD
-        ALPHA .40
         EWALD_TYPE SPME
+        ALPHA .40
         GMAX 80
       &END EWALD
     &END POISSON
   &END MM
-  &QMMM  ! This defines the QS cell in the QMMM calc
-    CENTER EVERY_STEP
-    ECOUPL GAUSS
-    PARALLEL_SCHEME GRID
-    USE_GEEP_LIB 15
-    &CELL
-      ABC 27.517 25.316 25.316
-      PERIODIC XYZ
-    &END CELL
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 5968
-      QM_INDEX 5983
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 2786
-      QM_INDEX 2801
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 2844
-      QM_INDEX 2859
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 2906
-      QM_INDEX 2893
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 5944
-      QM_INDEX 5946
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 6592
-      QM_INDEX 6575
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 1469
-      QM_INDEX 1454
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 2617
-      QM_INDEX 2620
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 5901
-      QM_INDEX 5903
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 5262
-      QM_INDEX 5264
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 2133
-      QM_INDEX 2121
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 2107
-      QM_INDEX 2117
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 2089
-      QM_INDEX 2086
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 2046
-      QM_INDEX 2066
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 2689
-      QM_INDEX 2673
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 2639
-      QM_INDEX 2624
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 2821
-      QM_INDEX 2805
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 1447
-      QM_INDEX 1450
-    &END LINK
-    &LINK
-      LINK_TYPE IMOMM
-      MM_INDEX 5997
-      QM_INDEX 5987
-    &END LINK
-    &PERIODIC  # apply periodic potential
-      #turn on/off coupling/recoupling of the QM multipole
-      &MULTIPOLE ON
-      &END MULTIPOLE
-    &END PERIODIC
-    &QM_KIND S
-      MM_INDEX 2901
-    &END QM_KIND
-    &QM_KIND H
-      MM_INDEX 1453 1455 1457 1459 1460 1461 1463 1464 1466 1467 1468 2069 2862
-      MM_INDEX 2071 2073 2074 2076 2077 2081 2085 2087 2088 2120 2122 2124 2126
-      MM_INDEX 2127 2128 2130 2131 2132 2623 2625 2627 2628 2630 2632 2633 2634
-      MM_INDEX 2636 2637 2638 2662 2664 2666 2667 2668 2672 2674 2676 2677 2680
-      MM_INDEX 2682 2684 2686 2688 2804 2806 2808 2809 2812 2814 2816 2818 2820
-      MM_INDEX 2866 2867 2869 2870 2877 2879 2881 2882 2884 2885 2892 2894 2896
-      MM_INDEX 2897 2899 2900 2903 2904 2905 5265 5266 5269 5271 5273 5275 5277
-      MM_INDEX 5904 5906 5907 5908 5910 5911 5913 5914 5915 5947 5948 5949 5986
-      MM_INDEX 5988 5990 5992 5993 5994 5996 6576 6578 6579 6582 6584 6587 6589
-      MM_INDEX 6591
-    &END QM_KIND
-    &QM_KIND N
-      MM_INDEX 1452 2068 2084 2119 2622 2661 2671 2803 2876 2891 5985 2861
-    &END QM_KIND
-    &QM_KIND O
-      MM_INDEX 1451 2067 2079 2080 2083 2670 2822 2872 2873 2875 2887 2888 2890
-      MM_INDEX 5995 6586
-      MM_INDEX 2118 2860 2802 5984 2621
-    &END QM_KIND
-    &QM_KIND C
-      MM_INDEX 1450 1454 1456 1458 1462 1465 2066 2070 2072 2075 2078 2082 2086
-      MM_INDEX 2121 2123 2125 2129 2624 2626 2629 2631 2635 2663 2665 2669 2673
-      MM_INDEX 2675 2678 2679 2681 2683 2685 2687 2805 2807 2810 2811 2813 2815
-      MM_INDEX 2817 2819 2863 2865 2868 2871 2874 2878 2880 2883 2886 2889 2893
-      MM_INDEX 2895 2898 2902 5264 5267 5268 5270 5272 5274 5276 5903 5905 5909
-      MM_INDEX 5912 5946 5987 5989 5991 6575 6577 6580 6581 6583 6585 6588 6590
-      MM_INDEX 2859 2801 5983 2620 2117
-    &END QM_KIND
-  &END QMMM
+
+
   &SUBSYS
     &CELL
-      ABC 126.9338000 126.9338000 90.6262000
-      ALPHA_BETA_GAMMA 90 90 90
+      ABC 126.9338000 126.9338000  90.6262000
       PERIODIC XYZ
+      ALPHA_BETA_GAMMA 90 90 90
     &END CELL
-    &KIND H
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT H
-      POTENTIAL GTH-BLYP-q1
-    &END KIND
-    &KIND C
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT C
-      POTENTIAL GTH-BLYP-q4
-    &END KIND
-    &KIND N
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT N
-      POTENTIAL GTH-BLYP-q5
-    &END KIND
-    &KIND O
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT O
-      POTENTIAL GTH-BLYP-q6
-    &END KIND
-    &KIND S
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT S
-      POTENTIAL GTH-BLYP-q6
-    &END KIND
-    &KIND CL-
-      ELEMENT CL
-    &END KIND
-    &KIND NA+
-      ELEMENT NA
-    &END KIND
-    &KIND HX1
-      ELEMENT H
-    &END KIND
-    &KIND HX2
-      ELEMENT H
-    &END KIND
-    &TOPOLOGY  ! Section used to center the atomic coordinates in the given box. Useful for big molecules
+    &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules
       CONN_FILE_FORMAT AMBER
       CONN_FILE_NAME ClC.prmtop
       COORD_FILE_FORMAT PDB
-      COORD_FILE_NAME ClC.pdb
+      COORD_FILE_NAME  ClC.pdb
       &CENTER_COORDINATES
       &END CENTER_COORDINATES
     &END TOPOLOGY
+    &KIND H
+      ELEMENT H
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q1
+    &END KIND
+    &KIND C
+      ELEMENT C
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q4
+    &END KIND
+    &KIND N
+      ELEMENT N
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q5
+    &END KIND
+   &KIND O
+      ELEMENT O
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q6
+    &END KIND
+    &KIND S
+      ELEMENT S
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q6
+    &END KIND
+   &KIND CL-
+      ELEMENT CL
+   &END KIND
+   &KIND NA+
+      ELEMENT NA
+   &END KIND
+   &KIND HX1
+      ELEMENT H
+   &END KIND
+   &KIND HX2
+      ELEMENT H
+   &END KIND
   &END SUBSYS
+
 &END FORCE_EVAL
+
+&MOTION
+   &MD
+      ENSEMBLE NVE
+      STEPS 5
+      TEMPERATURE 300
+      TIMESTEP 1
+   &END MD
+&END MOTION

benchmarks/QMMM_ClC/README.md

@@ -2,17 +2,19 @@
 
 ## Description
 
-This benchmark performs a short QM/MM MD simulation of 5 steps. ClC consists of a (ClC-ec1) chloride
-ion channel embedded in a lipid bilayer (PDB-ID: 1KPK), which is solvated in water. Two variants are
-included for this system - ClC-19 and ClC-253 which differ only in having respectively 19 and 253
-atoms treated quantum mechanically, representing a small and large QM subsystem within a large MM
-subsystem (150,925 atoms in total). The QM regions are modelled using the GPW method with the
-DZVP-MOLOPT-GTH basis set and the BLYP XC functional and the corresponding pseudopotentials. An
-energy cut-off for the plane waves of 300 Ry was found to be suitable. The Amber14 forcefield is
-used for the protein and lipid14 forcefield is used for the lipid molecules, and water molecules are
-treated using the TIP3P model. The QM/MM coupling is described with the Gaussian Expansion of the
-Electrostatic Potential (GEEP) method, and the bonds between the QM and MM atoms are treated using
-the Generalized Hybrid Orbital (GHO) method.
+This benchmark performs a short QM/MM MD simulation of 5 steps.
+ClC consists of a (ClC-ec1) chloride ion channel embedded in a lipid bilayer
+(PDB-ID: 1KPK), which is solvated in water. Two variants are included for this
+system - ClC-19 and ClC-253 which differ only in having respectively 19 and 253
+atoms treated quantum mechanically, representing a small and large QM subsystem
+within a large MM subsystem (150,925 atoms in total). The QM regions are modelled
+using the GPW method with the DZVP-MOLOPT-GTH basis set and the BLYP XC functional
+and the corresponding pseudopotentials. An energy cut-off for the plane waves of
+300 Ry was found to be suitable. The Amber14 forcefield is used for the protein
+and lipid14 forcefield is used for the lipid molecules, and water molecules are
+treated using the TIP3P model. The QM/MM coupling is described with the Gaussian
+Expansion of the Electrostatic Potential (GEEP) method, and the bonds between
+the QM and MM atoms are treated using the Generalized Hybrid Orbital (GHO) method.
 
 See also <https://doi.org/10.1021/acs.jctc.9b00424>.
 
@@ -22,8 +24,8 @@ See also <https://doi.org/10.1021/acs.jctc.9b00424>.
 
 `ClC-253.inp` - ClC with 253 QM atoms.
 
-`ClC.prmtop` - Amber forcefield for MM atoms. The Amber14 forcefield and the TIP3P water model are
-used.
+`ClC.prmtop` - Amber forcefield for MM atoms. The Amber14 forcefield and
+the TIP3P water model are used.
 
 `ClC.pdb` - Atomic input coordinates.
 

benchmarks/QMMM_MQAE/MQAE.inp

@@ -1,52 +1,72 @@
 &GLOBAL
-  PRINT_LEVEL LOW
   PROJECT MQAE
   RUN_TYPE MD
+  PRINT_LEVEL LOW
 &END GLOBAL
 
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 5
-    TEMPERATURE 300
-    TIMESTEP 1
-  &END MD
-&END MOTION
-
 &FORCE_EVAL
   METHOD QMMM
+
   &DFT
-    BASIS_SET_FILE_NAME BASIS_MOLOPT
     CHARGE 1
     MULTIPLICITY 1
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME  BASIS_MOLOPT
+    POTENTIAL_FILE_NAME  POTENTIAL
+
     &MGRID
-      COMMENSURATE
       CUTOFF 400
+      COMMENSURATE
     &END MGRID
-    &QS
-      EPS_DEFAULT 1.0E-12
-      METHOD GPW
-    &END QS
-    &SCF  ! Parameters controlling the convergence of the scf. This section should not be changed.
+    &SCF                        ! Parameters controlling the convergence of the scf. This section should not be changed.
+      SCF_GUESS RESTART
       EPS_SCF 1.0E-6
       MAX_SCF 300
-      &OT T
-        MINIMIZER DIIS
-        PRECONDITIONER FULL_ALL
-        STEPSIZE 1.4999999999999999E-01
+      &OT  T
+        MINIMIZER  DIIS
+        STEPSIZE     1.4999999999999999E-01
+        PRECONDITIONER  FULL_ALL
       &END OT
     &END SCF
-    &XC  ! Parameters needed to compute the electronic exchange potential
+    &XC                        ! Parameters needed to compute the electronic exchange potential
       &XC_FUNCTIONAL BLYP
       &END XC_FUNCTIONAL
     &END XC
+    &QS
+     METHOD GPW
+     EPS_DEFAULT 1.0E-12
+    &END QS
   &END DFT
-  &MM
+
+  &QMMM        ! This defines the QS cell in the QMMM calc
+    &CELL
+      ABC 13.79565 17.3825 10.76061
+      PERIODIC XYZ
+    &END CELL
+    ECOUPL GAUSS
+    USE_GEEP_LIB 15
+    &PERIODIC # apply periodic potential
+      #turn on/off coupling/recoupling of the QM multipole
+      &MULTIPOLE ON
+      &END
+    &END PERIODIC
+    &QM_KIND O
+      MM_INDEX 1 3 28
+    &END QM_KIND
+     &QM_KIND N
+      MM_INDEX 14
+    &END QM_KIND
+    &QM_KIND C
+      MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33
+    &END QM_KIND
+    &QM_KIND H
+      MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34
+   &END QM_KIND
+ &END QMMM
+ &MM
     &FORCEFIELD
-      EI_SCALE14 1.0
       PARMTYPE AMBER
       PARM_FILE_NAME MQAE.prmtop
+      EI_SCALE14 1.0
       VDW_SCALE14 1.0
       &SPLINE
         EMAX_SPLINE 1.0E14
@@ -55,68 +75,55 @@
     &END FORCEFIELD
     &POISSON
       &EWALD
-        ALPHA .40
         EWALD_TYPE SPME
+        ALPHA .40
         GMAX 80
       &END EWALD
     &END POISSON
   &END MM
-  &QMMM  ! This defines the QS cell in the QMMM calc
-    ECOUPL GAUSS
-    USE_GEEP_LIB 15
-    &CELL
-      ABC 13.79565 17.3825 10.76061
-      PERIODIC XYZ
-    &END CELL
-    &PERIODIC  # apply periodic potential
-      #turn on/off coupling/recoupling of the QM multipole
-      &MULTIPOLE ON
-      &END MULTIPOLE
-    &END PERIODIC
-    &QM_KIND O
-      MM_INDEX 1 3 28
-    &END QM_KIND
-    &QM_KIND N
-      MM_INDEX 14
-    &END QM_KIND
-    &QM_KIND C
-      MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33
-    &END QM_KIND
-    &QM_KIND H
-      MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34
-    &END QM_KIND
-  &END QMMM
+
+
   &SUBSYS
     &CELL
       ABC 41.751 41.751 41.751
-      ALPHA_BETA_GAMMA 90 90 90
       PERIODIC XYZ
+      ALPHA_BETA_GAMMA 90 90 90
     &END CELL
-    &KIND H
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT H
-      POTENTIAL GTH-BLYP-q1
-    &END KIND
-    &KIND C
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT C
-      POTENTIAL GTH-BLYP-q4
-    &END KIND
-    &KIND O
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT O
-      POTENTIAL GTH-BLYP-q6
-    &END KIND
-    &KIND N
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT N
-      POTENTIAL GTH-BLYP-q5
-    &END KIND
-    &TOPOLOGY  ! Section used to center the atomic coordinates in the given box. Useful for big molecules
+    &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules
       CONN_FILE_FORMAT AMBER
       CONN_FILE_NAME MQAE.prmtop
       COORD_FILE_FORMAT PDB
       COORD_FILE_NAME MQAE.pdb
     &END TOPOLOGY
-  &END SUBSYS
+    &KIND H
+      ELEMENT H
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q1
+    &END KIND
+    &KIND C
+      ELEMENT C
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q4
+    &END KIND
+   &KIND O
+      ELEMENT O
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q6
+    &END KIND
+   &KIND N
+      ELEMENT N
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q5
+    &END KIND
+ &END SUBSYS
+
 &END FORCE_EVAL
+
+&MOTION
+   &MD
+      ENSEMBLE NVE
+      STEPS 5
+      TEMPERATURE 300
+      TIMESTEP 1
+   &END MD
+&END MOTION

benchmarks/QMMM_MQAE/MQAE_single_node.inp

@@ -1,52 +1,72 @@
 &GLOBAL
-  PRINT_LEVEL LOW
   PROJECT MQAE_single_node
   RUN_TYPE MD
+  PRINT_LEVEL LOW
 &END GLOBAL
 
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 5
-    TEMPERATURE 300
-    TIMESTEP 1
-  &END MD
-&END MOTION
-
 &FORCE_EVAL
   METHOD QMMM
+
   &DFT
-    BASIS_SET_FILE_NAME BASIS_MOLOPT
     CHARGE 1
     MULTIPLICITY 1
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME  BASIS_MOLOPT
+    POTENTIAL_FILE_NAME  POTENTIAL
+
     &MGRID
-      COMMENSURATE
       CUTOFF 300
+      COMMENSURATE
     &END MGRID
-    &QS
-      EPS_DEFAULT 1.0E-10
-      METHOD GPW
-    &END QS
-    &SCF  ! Parameters controlling the convergence of the scf. This section should not be changed.
+    &SCF                        ! Parameters controlling the convergence of the scf. This section should not be changed.
+      SCF_GUESS RESTART
       EPS_SCF 1.0E-5
       MAX_SCF 100
-      &OT T
-        MINIMIZER DIIS
-        PRECONDITIONER FULL_ALL
-        STEPSIZE 1.4999999999999999E-01
+      &OT  T
+        MINIMIZER  DIIS
+        STEPSIZE     1.4999999999999999E-01
+        PRECONDITIONER  FULL_ALL
       &END OT
     &END SCF
-    &XC  ! Parameters needed to compute the electronic exchange potential
+    &XC                        ! Parameters needed to compute the electronic exchange potential
       &XC_FUNCTIONAL BLYP
       &END XC_FUNCTIONAL
     &END XC
+    &QS
+     METHOD GPW
+     EPS_DEFAULT 1.0E-10
+    &END QS
   &END DFT
-  &MM
+
+  &QMMM        ! This defines the QS cell in the QMMM calc
+    &CELL
+      ABC 13.79565 17.3825 10.76061
+      PERIODIC XYZ
+    &END CELL
+    ECOUPL GAUSS
+    USE_GEEP_LIB 15
+    &PERIODIC # apply periodic potential
+      #turn on/off coupling/recoupling of the QM multipole
+      &MULTIPOLE ON
+      &END
+    &END PERIODIC
+    &QM_KIND O
+      MM_INDEX 1 3 28
+    &END QM_KIND
+     &QM_KIND N
+      MM_INDEX 14
+    &END QM_KIND
+    &QM_KIND C
+      MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33
+    &END QM_KIND
+    &QM_KIND H
+      MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34
+   &END QM_KIND
+ &END QMMM
+ &MM
     &FORCEFIELD
-      EI_SCALE14 1.0
       PARMTYPE AMBER
       PARM_FILE_NAME MQAE.prmtop
+      EI_SCALE14 1.0
       VDW_SCALE14 1.0
       &SPLINE
         EMAX_SPLINE 1.0E8
@@ -55,68 +75,55 @@
     &END FORCEFIELD
     &POISSON
       &EWALD
-        ALPHA .40
         EWALD_TYPE SPME
+        ALPHA .40
         GMAX 80
       &END EWALD
     &END POISSON
   &END MM
-  &QMMM  ! This defines the QS cell in the QMMM calc
-    ECOUPL GAUSS
-    USE_GEEP_LIB 15
-    &CELL
-      ABC 13.79565 17.3825 10.76061
-      PERIODIC XYZ
-    &END CELL
-    &PERIODIC  # apply periodic potential
-      #turn on/off coupling/recoupling of the QM multipole
-      &MULTIPOLE ON
-      &END MULTIPOLE
-    &END PERIODIC
-    &QM_KIND O
-      MM_INDEX 1 3 28
-    &END QM_KIND
-    &QM_KIND N
-      MM_INDEX 14
-    &END QM_KIND
-    &QM_KIND C
-      MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33
-    &END QM_KIND
-    &QM_KIND H
-      MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34
-    &END QM_KIND
-  &END QMMM
+
+
   &SUBSYS
     &CELL
       ABC 41.751 41.751 41.751
-      ALPHA_BETA_GAMMA 90 90 90
       PERIODIC XYZ
+      ALPHA_BETA_GAMMA 90 90 90
     &END CELL
-    &KIND H
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT H
-      POTENTIAL GTH-BLYP-q1
-    &END KIND
-    &KIND C
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT C
-      POTENTIAL GTH-BLYP-q4
-    &END KIND
-    &KIND O
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT O
-      POTENTIAL GTH-BLYP-q6
-    &END KIND
-    &KIND N
-      BASIS_SET DZVP-MOLOPT-GTH
-      ELEMENT N
-      POTENTIAL GTH-BLYP-q5
-    &END KIND
-    &TOPOLOGY  ! Section used to center the atomic coordinates in the given box. Useful for big molecules
+    &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules
       CONN_FILE_FORMAT AMBER
       CONN_FILE_NAME MQAE.prmtop
       COORD_FILE_FORMAT PDB
       COORD_FILE_NAME MQAE.pdb
     &END TOPOLOGY
-  &END SUBSYS
+    &KIND H
+      ELEMENT H
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q1
+    &END KIND
+    &KIND C
+      ELEMENT C
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q4
+    &END KIND
+   &KIND O
+      ELEMENT O
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q6
+    &END KIND
+   &KIND N
+      ELEMENT N
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q5
+    &END KIND
+ &END SUBSYS
+
 &END FORCE_EVAL
+
+&MOTION
+   &MD
+      ENSEMBLE NVE
+      STEPS 5
+      TEMPERATURE 300
+      TIMESTEP 1
+   &END MD
+&END MOTION

benchmarks/QMMM_MQAE/README.md

@@ -2,14 +2,16 @@
 
 ## Description
 
-This benchmark performs a short QM/MM MD simulation of 5 steps. The MQAE system is a solute-solvent
-system consisting of a N-(6-methoxyquinolyl) acetoethyl ester in solution. All 34 atoms of the ester
-are treated with QM whereas the remaining water atoms are treated with MM. The parameters for the
-organic molecule are created using the General Amber Force Field (GAFF) and the water molecules are
-modelled using the SPCE model. The BLYP functional as the XC functional are used and an energy
-cut-off of 400 Ry for the plane waves was found to be suitable. The QM/MM coupling is described with
-the Gaussian Expansion of the Electrostatic Potential (GEEP) method, and the bonds between theQM and
-MM atoms are treated using the Generalized Hybrid Orbital (GHO) method.
+This benchmark performs a short QM/MM MD simulation of 5 steps.
+The MQAE system is a solute-solvent system consisting of a N-(6-methoxyquinolyl)
+acetoethyl ester in solution. All 34 atoms of the ester are treated with QM
+whereas the remaining water atoms are treated with MM. The parameters for the
+organic molecule are created using the General Amber Force Field (GAFF) and the
+water molecules are modelled using the SPCE model. The BLYP functional as the XC
+functional are used and an energy cut-off of 400 Ry for the plane waves was
+found to be suitable. The QM/MM coupling is described with the Gaussian Expansion
+of the Electrostatic Potential (GEEP) method, and the bonds between theQM and MM
+atoms are treated using the Generalized Hybrid Orbital (GHO) method.
 
 See also <https://doi.org/10.1021/acs.jctc.9b00424>.
 
@@ -17,8 +19,8 @@ See also <https://doi.org/10.1021/acs.jctc.9b00424>.
 
 `MQAE.inp` - CP2K input file.
 
-`MQAE.prmtop` - Amber forcefield for MM atoms. The Amber14 forcefield and the SPCE water model are
-used.
+`MQAE.prmtop` - Amber forcefield for MM atoms. The Amber14 forcefield and
+the SPCE water model are used.
 
 `MQAE.pdb` - Atomic input coordinates.
 

benchmarks/QS/H2O-128.inp

@@ -1,19 +1,3 @@
-&GLOBAL
-  EPS_CHECK_DIAG 1.0E-12
-  PRINT_LEVEL LOW
-  PROJECT H2O-128
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 10
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
 &FORCE_EVAL
   METHOD QS
   &DFT
@@ -25,21 +9,22 @@
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
-      EXTRAPOLATION_ORDER 3
       WF_INTERPOLATION PS
+      EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
-      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS
       &END OT
-      # SCF_GUESS        RESTART
-      # EPS_SCF      1.0E-7
+    # SCF_GUESS        RESTART
+    # EPS_SCF      1.0E-7
+
       &PRINT
         &RESTART OFF
-        &END RESTART
-      &END PRINT
+        &END
+      &END
+
     &END SCF
     &XC
       &XC_FUNCTIONAL Pade
@@ -50,392 +35,392 @@
     &CELL
       ABC 15.6404 15.6404 15.6404
     &END CELL
-    # 128 H2O (TIP5P,1bar,300K) a = 15.6404
+  # 128 H2O (TIP5P,1bar,300K) a = 15.6404
     &COORD
-      O       4.963362       8.433745       6.522726
-      O       8.071195      10.247451      13.276063
-      O      13.850862      12.652854      15.313528
-      O      10.628770      14.045936      13.059901
-      O       6.325463      12.328145       3.498946
-      O       3.583600      12.446390       8.539707
-      O      14.871126      15.358423       8.766155
-      O      13.901523      10.863702       1.750201
-      O      14.067166       0.862917       3.662820
-      O      10.133858      15.114355       5.659292
-      O      12.335899      11.027651      13.245276
-      O      11.020881       3.916524       5.030404
-      O       9.394684       6.531654       5.826834
-      O      11.080390       7.885268       7.198950
-      O       8.896688       8.249600       3.615318
-      O       7.353156       1.137779       5.346406
-      O      14.726780       7.918215      10.773641
-      O       1.861458      11.989979       2.208095
-      O       5.043121       6.543380       9.229162
-      O       8.759694      11.116925       3.548469
-      O       6.997656       8.373444       9.806165
-      O       6.063005      12.809828       7.806901
-      O      10.366591       5.779853       2.712706
-      O       1.542969       4.767262      12.213947
-      O      10.685570      14.507915       8.519941
-      O      12.849421      13.198702       9.038657
-      O       0.963120      14.402597      12.834647
-      O       7.797670       4.829150      12.447033
-      O       3.835427       3.788119      12.965881
-      O       3.376860       4.479186       1.446663
-      O       2.947460       1.489874       9.046559
-      O       3.108796      14.723769       5.201095
-      O      15.204514       8.599951       0.959433
-      O      15.219684       4.238425      15.684030
-      O       4.100649       1.057601       2.040112
-      O      11.001052       2.229682      10.064311
-      O       0.478278       0.949105       2.102755
-      O      13.497545       5.548164      10.181923
-      O       7.506276       1.277199       9.722916
-      O       7.428299       4.380540       1.411980
-      O       7.928952      14.363028       9.316256
-      O       0.355839      11.996260      13.602596
-      O      10.664734       7.760921      14.011072
-      O       2.130951       6.397562       4.547882
-      O       6.997688       7.117398      14.170903
-      O       9.843852       1.807540       1.906473
-      O       4.765738       9.146359       2.409067
-      O       4.102297       1.274905       6.068037
-      O      15.014340      11.743955       4.053518
-      O      12.695114      13.021970       5.787211
-      O      13.858302       3.507332       4.146316
-      O       7.022070      10.109293       7.424303
-      O       5.539291       5.159365       2.927469
-      O       9.768643      11.517745      11.838411
-      O      10.503632       1.060928      12.343495
-      O       5.637836      14.137294       5.298814
-      O      13.230577      15.494257      12.417538
-      O      10.087712      12.367132       5.676113
-      O       3.823444      11.248314       3.611973
-      O       2.764628       9.932668      12.219621
-      O       6.337327       1.214539      14.384465
-      O       9.932541      13.322345       2.141626
-      O       8.026468       1.856250      12.446566
-      O      12.678267       4.212245       7.543967
-      O      13.171058       4.494997       1.771265
-      O       1.270597      13.402991       7.043142
-      O       2.561666      15.503539      15.004783
-      O       9.418846       5.882450       0.091388
-      O      13.279532       8.467153      13.191095
-      O      14.784685      10.103797       9.128104
-      O       5.420783       3.626432      15.485019
-      O       5.484596       2.586023       3.716333
-      O      13.407464       7.649770       5.701169
-      O      14.491627       2.828827      13.502603
-      O       6.975558       5.474364       6.932584
-      O       3.311237       6.301528       6.829047
-      O       0.998842       3.600800       9.862514
-      O       9.866483      10.306933       7.180898
-      O       2.074137      10.679976      15.509320
-      O      11.018416       9.906723       0.630304
-      O       1.183950       1.843702       7.098684
-      O      14.873704       5.527544       6.848733
-      O       2.173299       7.943131       2.110457
-      O       4.449383      11.930616      11.079086
-      O       1.710425      14.756574      10.096897
-      O       6.694784       0.922595       1.239003
-      O       4.564438      11.918442      15.363533
-      O       5.477639       4.707670      11.065326
-      O      11.342444       0.223097       3.577043
-      O       7.426077      12.972512      11.521810
-      O      11.491853       1.563182       7.107076
-      O       4.794353       4.113581       6.561312
-      O      11.305735       3.619278       0.282229
-      O       1.481140       5.957409       8.624482
-      O       0.119546      10.931817       6.783795
-      O       2.484663       6.791214      15.186771
-      O      13.950657      12.916459      11.346835
-      O       6.051702      14.320089      13.213208
-      O       2.417817      14.602343       2.749723
-      O       3.040699      10.496700       6.149311
-      O       8.648120       3.218837       3.744312
-      O       5.305757       2.668899       9.163911
-      O       6.031135       7.542813       4.011356
-      O      15.264572       0.530244      15.103544
-      O       1.202379      11.443873      10.338401
-      O      14.305770       2.092612      10.350492
-      O       7.239758      12.387106      14.813865
-      O       7.341353       9.684340       0.723854
-      O       5.857541       9.676357      11.912006
-      O      15.332365       7.094962      14.318822
-      O      10.447327       8.207812       9.585339
-      O       9.866363       4.445989      10.955351
-      O      13.658983       0.219428       6.214705
-      O       7.322356      13.965677       1.578063
-      O       0.644540       4.039583       5.338294
-      O      11.742745      10.899134       8.906616
-      O       0.863237       3.520934       2.306355
-      O      12.841333      10.018102       4.330247
-      O       8.609050       2.288503       7.430427
-      O      11.067694      12.559978      15.366360
-      O      11.923672       3.212040      13.107757
-      O      11.306237       6.632227      11.461951
-      O      12.437417       7.860470       2.936097
-      O       1.645609       7.437039      11.743266
-      O      10.045665       4.639989       7.951130
-      O       3.297915      13.397525      13.230354
-      O       2.464454       1.557718      12.716823
-      O       4.302185       8.124888      13.787389
-      H       4.581468       7.718593       7.031593
-      H       5.435252       7.997984       5.813033
-      H       8.381737       9.538324      13.839031
-      H       7.875012      10.964336      13.879239
-      H      14.014609      12.142905      16.106856
-      H      14.391871      12.234836      14.643601
-      H      10.739569      13.533892      13.861004
-      H      10.132364      13.472919      12.475551
-      H       5.425531      12.003488       3.468104
-      H       6.310811      13.012792       4.167733
-      H       2.831114      13.037692       8.558619
-      H       3.397989      11.844750       7.818728
-      H      14.215688      14.710076       8.508709
-      H      14.915685      15.962115       8.024669
-      H      14.442896      10.979475       2.531061
-      H      13.131333      10.387571       2.060586
-      H      13.235552       0.480036       3.383444
-      H      14.167503       0.581424       4.572175
-      H       9.268459      15.423495       5.391430
-      H      10.724909      15.435978       4.978521
-      H      12.682383      11.900242      13.058822
-      H      11.530377      10.974348      12.730956
-      H      10.862047       3.493530       5.874252
-      H      11.866334       3.570906       4.744068
-      H      10.010906       6.860110       6.481524
-      H       9.772826       5.701645       5.536446
-      H      10.713257       8.747058       7.002065
-      H      10.930529       7.769221       8.137196
-      H       9.008071       7.846692       4.476416
-      H       9.404635       7.694874       3.023287
-      H       7.885169       1.417698       6.091281
-      H       6.462912       1.407047       5.572662
-      H      14.465524       8.122806      11.671483
-      H      14.387942       7.036249      10.620165
-      H       1.079976      11.549099       2.541476
-      H       1.854266      11.812527       1.267515
-      H       5.627954       7.254025       9.492195
-      H       5.358566       6.280575       8.364489
-      H       8.728012      10.160756       3.517346
-      H       7.843327      11.389131       3.499416
-      H       7.064983       9.034969       9.117627
-      H       6.681536       8.854422      10.570991
-      H       6.096247      13.255760       6.960573
-      H       5.135401      12.812072       8.043075
-      H      10.251809       4.879805       3.017615
-      H      11.247569       6.019998       2.999828
-      H       2.425379       4.423632      12.353605
-      H       1.622138       5.706596      12.380127
-      H      10.435334      14.464737       7.597038
-      H       9.863861      14.392213       8.997057
-      H      12.151749      13.846631       8.940295
-      H      12.401656      12.354243       8.987406
-      H       1.041376      14.716046      11.933616
-      H       0.431193      15.065997      13.274178
-      H       7.657165       5.609226      12.983662
-      H       7.113550       4.871097      11.778862
-      H       4.492907       4.226503      12.425723
-      H       4.197120       3.813194      13.851760
-      H       3.028991       5.174958       0.888880
-      H       2.608925       4.123752       1.894070
-      H       2.354380       1.561214       8.298628
-      H       2.601814       2.111564       9.687076
-      H       2.496453      14.284442       5.791230
-      H       2.669671      14.716265       4.350599
-      H      14.931000       9.483201       0.711861
-      H      14.543448       8.311558       1.588759
-      H      14.806603       3.662787      15.040418
-      H      15.806913       4.791820      15.169104
-      H       3.487941       1.365078       1.372072
-      H       3.735668       0.223182       2.334673
-      H      10.930358       1.492019      10.670189
-      H      11.783438       2.701109      10.350422
-      H       0.373431       0.943162       1.151333
-      H      -0.331325       0.562024       2.435836
-      H      13.328483       5.602953       9.241365
-      H      13.904987       4.690509      10.302961
-      H       7.979807       1.447145      10.537237
-      H       7.699278       0.361971       9.519594
-      H       7.879980       3.677583       1.878957
-      H       6.921010       4.830270       2.087726
-      H       7.276262      13.850239       8.839522
-      H       7.900170      14.017994      10.208643
-      H       0.566590      12.917379      13.449771
-      H       0.097504      11.663383      12.743127
-      H      10.275806       6.980124      14.405182
-      H      10.496386       7.665796      13.073607
-      H       2.563595       6.556361       3.708934
-      H       1.500251       7.112689       4.631806
-      H       7.206023       7.863029      13.607998
-      H       6.088301       7.261122      14.432801
-      H       9.059286       1.416705       1.521847
-      H       9.511490       2.498088       2.479979
-      H       5.181015       8.567468       3.048333
-      H       3.954045       8.698238       2.171213
-      H       3.323672       1.528105       6.563885
-      H       3.866094       0.442374       5.658975
-      H      14.146610      12.079728       4.278314
-      H      15.272574      11.219653       4.811577
-      H      12.716562      12.455880       6.558777
-      H      11.770411      13.059590       5.542791
-      H      14.153945       2.652228       3.833869
-      H      13.419264       3.899892       3.391747
-      H       6.656515      10.977596       7.255036
-      H       6.361994       9.501768       7.090470
-      H       4.712486       5.080316       2.451678
-      H       5.521694       4.441294       3.560158
-      H       9.189146      10.923676      12.315377
-      H       9.179345      12.154039      11.433330
-      H      10.671879       0.186135      12.693725
-      H       9.549978       1.142946      12.350583
-      H       4.689829      14.268322       5.317390
-      H       5.985844      14.953053       4.938731
-      H      12.546401      14.844149      12.257863
-      H      12.876821      16.308055      12.058620
-      H       9.756019      13.254250       5.814793
-      H       9.607961      12.048315       4.911635
-      H       3.064895      11.422889       3.054873
-      H       4.291140      10.542078       3.166190
-      H       2.001271      10.248909      12.702851
-      H       2.907174      10.590416      11.538974
-      H       5.648267       1.877288      14.431286
-      H       6.585421       1.061461      15.296193
-      H       9.740490      12.519628       2.626387
-      H      10.584255      13.059982       1.491498
-      H       7.455032       1.571433      13.159709
-      H       7.941730       2.809647      12.437319
-      H      13.106722       3.411333       7.241976
-      H      13.240150       4.919265       7.226727
-      H      12.368225       4.300614       1.287626
-      H      13.862495       4.466405       1.109956
-      H       0.601526      14.024395       7.330255
-      H       0.816229      12.561332       7.005843
-      H       2.606189      15.728879      14.075552
-      H       1.751050      15.909700      15.311648
-      H       8.495514       5.631109       0.068638
-      H       9.589849       6.084955       1.011160
-      H      13.316729       9.402787      13.389684
-      H      12.379524       8.213880      13.396205
-      H      13.918259      10.505485       9.192801
-      H      14.676156       9.235384       9.515806
-      H       6.242915       3.976825      15.827883
-      H       4.811725       3.679161      16.221565
-      H       5.094286       2.686336       4.584564
-      H       4.898319       1.984198       3.257728
-      H      13.959261       6.906132       5.943560
-      H      12.760208       7.707487       6.403991
-      H      14.969381       3.387665      12.889672
-      H      13.602198       2.792224      13.150740
-      H       7.679644       4.993292       7.367401
-      H       7.415258       5.972883       6.243836
-      H       3.810284       5.488758       6.747876
-      H       2.838344       6.376576       6.000209
-      H       1.201385       4.317435       9.261147
-      H       1.095921       3.984260      10.734160
-      H       8.983144       9.978931       7.349300
-      H       9.731317      11.166458       6.781926
-      H       2.882211      11.167225      15.348581
-      H       1.472398      10.982022      14.828945
-      H      10.205799       9.598641       1.031516
-      H      11.290942       9.189004       0.058604
-      H       0.558492       1.215423       6.737713
-      H       1.132569       2.597863       6.511459
-      H      15.392637       5.068030       6.188591
-      H      15.494223       5.717274       7.552430
-      H       1.359386       8.375518       1.851964
-      H       2.491619       7.530928       1.307342
-      H       3.930723      12.466553      11.679082
-      H       4.127627      12.165120      10.208619
-      H       1.031873      14.870889       9.431517
-      H       2.312758      15.486507       9.953288
-      H       6.898133       0.021480       1.489743
-      H       5.806915       1.068076       1.565740
-      H       4.879440      12.531428      16.027803
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+   H      10.205799       9.598641       1.031516
+   H      11.290942       9.189004       0.058604
+   H       0.558492       1.215423       6.737713
+   H       1.132569       2.597863       6.511459
+   H      15.392637       5.068030       6.188591
+   H      15.494223       5.717274       7.552430
+   H       1.359386       8.375518       1.851964
+   H       2.491619       7.530928       1.307342
+   H       3.930723      12.466553      11.679082
+   H       4.127627      12.165120      10.208619
+   H       1.031873      14.870889       9.431517
+   H       2.312758      15.486507       9.953288
+   H       6.898133       0.021480       1.489743
+   H       5.806915       1.068076       1.565740
+   H       4.879440      12.531428      16.027803
+   H       5.343283      11.696347      14.853331
+   H       5.304646       5.468144      10.510363
+   H       5.487486       3.966167      10.460093
+   H      10.682669       0.812386       3.211437
+   H      11.375385      -0.510655       2.963240
+   H       6.968873      13.462683      12.205132
+   H       6.748898      12.423743      11.126193
+   H      11.398639       1.428458       8.050152
+   H      10.636236       1.331547       6.745834
+   H       5.559402       4.680155       6.660940
+   H       4.741233       3.634449       7.388260
+   H      10.965383       2.838195       0.718466
+   H      10.526206       4.126248       0.055186
+   H       2.151544       6.183022       7.979588
+   H       1.693196       6.493418       9.388654
+   H      -0.065205      10.491692       7.613487
+   H       0.934641      10.534254       6.477533
+   H       1.612127       6.933760      14.819901
+   H       3.084290       7.085600      14.501194
+   H      14.370852      13.670525      11.760422
+   H      13.655238      13.242663      10.496806
+   H       5.117003      14.119782      13.262678
+   H       6.094269      15.275850      13.243879
+   H       1.684983      15.055245       2.332511
+   H       2.318871      13.688619       2.482233
+   H       3.301587      10.821578       5.287555
+   H       3.569324       9.709332       6.279080
+   H       9.402765       3.485324       4.269409
+   H       8.068278       2.776805       4.364491
+   H       5.849660       1.904585       9.354240
+   H       4.458877       2.303173       8.908431
+   H       5.856290       6.650150       3.713341
+   H       6.956707       7.685055       3.813075
+   H      14.578215      -0.136917      15.110099
+   H      15.036706       1.101780      14.370293
+   H       0.862260      12.331047      10.222329
+   H       0.576388      10.884751       9.878239
+   H      15.013369       2.687846      10.597944
+   H      14.749248       1.349716       9.941024
+   H       7.635604      12.750784      15.605874
+   H       7.063281      13.149121      14.262122
+   H       6.630981      10.323694       0.777061
+   H       6.910682       8.837082       0.837471
+   H       6.518696      10.163169      12.404063
+   H       5.158628      10.311483      11.755901
+   H      14.513415       7.228639      13.841660
+   H      15.188680       7.517995      15.165361
+   H      10.884896       7.694003      10.264136
+   H       9.537008       8.263555       9.875929
+   H      10.169920       3.541428      11.031858
+   H       9.058984       4.472429      11.468839
+   H      12.939998       0.748518       6.560183
+   H      13.359162      -0.684568       6.310259
+   H       6.806079      13.363518       2.113876
+   H       8.230720      13.707514       1.734455
+   H       1.376337       4.428271       4.859101
+   H       0.026246       3.773603       4.657706
+   H      11.202848      10.713245       9.674853
+   H      11.207901      10.618858       8.163906
+   H       0.837038       2.574495       2.447059
+   H       0.139223       3.694244       1.704691
+   H      13.344499       9.479144       4.940640
+   H      12.047898      10.250105       4.812811
+   H       8.179005       2.196707       8.280643
+   H       8.921781       3.193061       7.416086
+   H      11.996578      12.747212      15.501818
+   H      11.029996      11.611989      15.239368
+   H      11.753251       3.258077      14.048538
+   H      11.376661       2.489403      12.799853
+   H      10.727878       5.872638      11.392980
+   H      12.187517       6.272930      11.359562
+   H      12.694899       7.220715       3.599910
+   H      12.399226       8.692890       3.407107
+   H       1.995254       8.322850      11.839802
+   H       0.706423       7.563149      11.608147
+   H      10.003095       4.632780       8.907355
+   H      10.980630       4.590207       7.752146
+   H       3.257893      13.092363      14.136724
+   H       2.487394      13.891684      13.107495
+   H       2.594800       2.360087      13.222239
+   H       3.067392       1.638961      11.977840
+   H       4.204283       7.807066      12.889816
+   H       4.120864       9.063058      13.730900
     &END COORD
     &KIND H
       BASIS_SET TZV2P-GTH
@@ -447,3 +432,16 @@
     &END KIND
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT H2O-128
+  RUN_TYPE MD
+  PRINT_LEVEL LOW
+&END GLOBAL
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 10
+    TIMESTEP 0.5
+    TEMPERATURE 300.0
+  &END MD
+&END MOTION

benchmarks/QS/H2O-128_nonortho.inp

@@ -1,19 +1,3 @@
-&GLOBAL
-  EPS_CHECK_DIAG 1.0E-12
-  PRINT_LEVEL LOW
-  PROJECT H2O-128_nonortho
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 10
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
 &FORCE_EVAL
   METHOD QS
   &DFT
@@ -25,21 +9,22 @@
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
-      EXTRAPOLATION_ORDER 3
       WF_INTERPOLATION PS
+      EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
-      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS
       &END OT
-      # SCF_GUESS        RESTART
-      # EPS_SCF      1.0E-7
+    # SCF_GUESS        RESTART
+    # EPS_SCF      1.0E-7
+
       &PRINT
         &RESTART OFF
-        &END RESTART
-      &END PRINT
+        &END
+      &END
+
     &END SCF
     &XC
       &XC_FUNCTIONAL Pade
@@ -51,392 +36,392 @@
       ABC 15.6404 15.6404 15.6404
       ALPHA_BETA_GAMMA 89.0 92.0 91.0
     &END CELL
-    # 128 H2O (TIP5P,1bar,300K) a = 15.6404
+  # 128 H2O (TIP5P,1bar,300K) a = 15.6404
     &COORD
-      O       4.963362       8.433745       6.522726
-      O       8.071195      10.247451      13.276063
-      O      13.850862      12.652854      15.313528
-      O      10.628770      14.045936      13.059901
-      O       6.325463      12.328145       3.498946
-      O       3.583600      12.446390       8.539707
-      O      14.871126      15.358423       8.766155
-      O      13.901523      10.863702       1.750201
-      O      14.067166       0.862917       3.662820
-      O      10.133858      15.114355       5.659292
-      O      12.335899      11.027651      13.245276
-      O      11.020881       3.916524       5.030404
-      O       9.394684       6.531654       5.826834
-      O      11.080390       7.885268       7.198950
-      O       8.896688       8.249600       3.615318
-      O       7.353156       1.137779       5.346406
-      O      14.726780       7.918215      10.773641
-      O       1.861458      11.989979       2.208095
-      O       5.043121       6.543380       9.229162
-      O       8.759694      11.116925       3.548469
-      O       6.997656       8.373444       9.806165
-      O       6.063005      12.809828       7.806901
-      O      10.366591       5.779853       2.712706
-      O       1.542969       4.767262      12.213947
-      O      10.685570      14.507915       8.519941
-      O      12.849421      13.198702       9.038657
-      O       0.963120      14.402597      12.834647
-      O       7.797670       4.829150      12.447033
-      O       3.835427       3.788119      12.965881
-      O       3.376860       4.479186       1.446663
-      O       2.947460       1.489874       9.046559
-      O       3.108796      14.723769       5.201095
-      O      15.204514       8.599951       0.959433
-      O      15.219684       4.238425      15.684030
-      O       4.100649       1.057601       2.040112
-      O      11.001052       2.229682      10.064311
-      O       0.478278       0.949105       2.102755
-      O      13.497545       5.548164      10.181923
-      O       7.506276       1.277199       9.722916
-      O       7.428299       4.380540       1.411980
-      O       7.928952      14.363028       9.316256
-      O       0.355839      11.996260      13.602596
-      O      10.664734       7.760921      14.011072
-      O       2.130951       6.397562       4.547882
-      O       6.997688       7.117398      14.170903
-      O       9.843852       1.807540       1.906473
-      O       4.765738       9.146359       2.409067
-      O       4.102297       1.274905       6.068037
-      O      15.014340      11.743955       4.053518
-      O      12.695114      13.021970       5.787211
-      O      13.858302       3.507332       4.146316
-      O       7.022070      10.109293       7.424303
-      O       5.539291       5.159365       2.927469
-      O       9.768643      11.517745      11.838411
-      O      10.503632       1.060928      12.343495
-      O       5.637836      14.137294       5.298814
-      O      13.230577      15.494257      12.417538
-      O      10.087712      12.367132       5.676113
-      O       3.823444      11.248314       3.611973
-      O       2.764628       9.932668      12.219621
-      O       6.337327       1.214539      14.384465
-      O       9.932541      13.322345       2.141626
-      O       8.026468       1.856250      12.446566
-      O      12.678267       4.212245       7.543967
-      O      13.171058       4.494997       1.771265
-      O       1.270597      13.402991       7.043142
-      O       2.561666      15.503539      15.004783
-      O       9.418846       5.882450       0.091388
-      O      13.279532       8.467153      13.191095
-      O      14.784685      10.103797       9.128104
-      O       5.420783       3.626432      15.485019
-      O       5.484596       2.586023       3.716333
-      O      13.407464       7.649770       5.701169
-      O      14.491627       2.828827      13.502603
-      O       6.975558       5.474364       6.932584
-      O       3.311237       6.301528       6.829047
-      O       0.998842       3.600800       9.862514
-      O       9.866483      10.306933       7.180898
-      O       2.074137      10.679976      15.509320
-      O      11.018416       9.906723       0.630304
-      O       1.183950       1.843702       7.098684
-      O      14.873704       5.527544       6.848733
-      O       2.173299       7.943131       2.110457
-      O       4.449383      11.930616      11.079086
-      O       1.710425      14.756574      10.096897
-      O       6.694784       0.922595       1.239003
-      O       4.564438      11.918442      15.363533
-      O       5.477639       4.707670      11.065326
-      O      11.342444       0.223097       3.577043
-      O       7.426077      12.972512      11.521810
-      O      11.491853       1.563182       7.107076
-      O       4.794353       4.113581       6.561312
-      O      11.305735       3.619278       0.282229
-      O       1.481140       5.957409       8.624482
-      O       0.119546      10.931817       6.783795
-      O       2.484663       6.791214      15.186771
-      O      13.950657      12.916459      11.346835
-      O       6.051702      14.320089      13.213208
-      O       2.417817      14.602343       2.749723
-      O       3.040699      10.496700       6.149311
-      O       8.648120       3.218837       3.744312
-      O       5.305757       2.668899       9.163911
-      O       6.031135       7.542813       4.011356
-      O      15.264572       0.530244      15.103544
-      O       1.202379      11.443873      10.338401
-      O      14.305770       2.092612      10.350492
-      O       7.239758      12.387106      14.813865
-      O       7.341353       9.684340       0.723854
-      O       5.857541       9.676357      11.912006
-      O      15.332365       7.094962      14.318822
-      O      10.447327       8.207812       9.585339
-      O       9.866363       4.445989      10.955351
-      O      13.658983       0.219428       6.214705
-      O       7.322356      13.965677       1.578063
-      O       0.644540       4.039583       5.338294
-      O      11.742745      10.899134       8.906616
-      O       0.863237       3.520934       2.306355
-      O      12.841333      10.018102       4.330247
-      O       8.609050       2.288503       7.430427
-      O      11.067694      12.559978      15.366360
-      O      11.923672       3.212040      13.107757
-      O      11.306237       6.632227      11.461951
-      O      12.437417       7.860470       2.936097
-      O       1.645609       7.437039      11.743266
-      O      10.045665       4.639989       7.951130
-      O       3.297915      13.397525      13.230354
-      O       2.464454       1.557718      12.716823
-      O       4.302185       8.124888      13.787389
-      H       4.581468       7.718593       7.031593
-      H       5.435252       7.997984       5.813033
-      H       8.381737       9.538324      13.839031
-      H       7.875012      10.964336      13.879239
-      H      14.014609      12.142905      16.106856
-      H      14.391871      12.234836      14.643601
-      H      10.739569      13.533892      13.861004
-      H      10.132364      13.472919      12.475551
-      H       5.425531      12.003488       3.468104
-      H       6.310811      13.012792       4.167733
-      H       2.831114      13.037692       8.558619
-      H       3.397989      11.844750       7.818728
-      H      14.215688      14.710076       8.508709
-      H      14.915685      15.962115       8.024669
-      H      14.442896      10.979475       2.531061
-      H      13.131333      10.387571       2.060586
-      H      13.235552       0.480036       3.383444
-      H      14.167503       0.581424       4.572175
-      H       9.268459      15.423495       5.391430
-      H      10.724909      15.435978       4.978521
-      H      12.682383      11.900242      13.058822
-      H      11.530377      10.974348      12.730956
-      H      10.862047       3.493530       5.874252
-      H      11.866334       3.570906       4.744068
-      H      10.010906       6.860110       6.481524
-      H       9.772826       5.701645       5.536446
-      H      10.713257       8.747058       7.002065
-      H      10.930529       7.769221       8.137196
-      H       9.008071       7.846692       4.476416
-      H       9.404635       7.694874       3.023287
-      H       7.885169       1.417698       6.091281
-      H       6.462912       1.407047       5.572662
-      H      14.465524       8.122806      11.671483
-      H      14.387942       7.036249      10.620165
-      H       1.079976      11.549099       2.541476
-      H       1.854266      11.812527       1.267515
-      H       5.627954       7.254025       9.492195
-      H       5.358566       6.280575       8.364489
-      H       8.728012      10.160756       3.517346
-      H       7.843327      11.389131       3.499416
-      H       7.064983       9.034969       9.117627
-      H       6.681536       8.854422      10.570991
-      H       6.096247      13.255760       6.960573
-      H       5.135401      12.812072       8.043075
-      H      10.251809       4.879805       3.017615
-      H      11.247569       6.019998       2.999828
-      H       2.425379       4.423632      12.353605
-      H       1.622138       5.706596      12.380127
-      H      10.435334      14.464737       7.597038
-      H       9.863861      14.392213       8.997057
-      H      12.151749      13.846631       8.940295
-      H      12.401656      12.354243       8.987406
-      H       1.041376      14.716046      11.933616
-      H       0.431193      15.065997      13.274178
-      H       7.657165       5.609226      12.983662
-      H       7.113550       4.871097      11.778862
-      H       4.492907       4.226503      12.425723
-      H       4.197120       3.813194      13.851760
-      H       3.028991       5.174958       0.888880
-      H       2.608925       4.123752       1.894070
-      H       2.354380       1.561214       8.298628
-      H       2.601814       2.111564       9.687076
-      H       2.496453      14.284442       5.791230
-      H       2.669671      14.716265       4.350599
-      H      14.931000       9.483201       0.711861
-      H      14.543448       8.311558       1.588759
-      H      14.806603       3.662787      15.040418
-      H      15.806913       4.791820      15.169104
-      H       3.487941       1.365078       1.372072
-      H       3.735668       0.223182       2.334673
-      H      10.930358       1.492019      10.670189
-      H      11.783438       2.701109      10.350422
-      H       0.373431       0.943162       1.151333
-      H      -0.331325       0.562024       2.435836
-      H      13.328483       5.602953       9.241365
-      H      13.904987       4.690509      10.302961
-      H       7.979807       1.447145      10.537237
-      H       7.699278       0.361971       9.519594
-      H       7.879980       3.677583       1.878957
-      H       6.921010       4.830270       2.087726
-      H       7.276262      13.850239       8.839522
-      H       7.900170      14.017994      10.208643
-      H       0.566590      12.917379      13.449771
-      H       0.097504      11.663383      12.743127
-      H      10.275806       6.980124      14.405182
-      H      10.496386       7.665796      13.073607
-      H       2.563595       6.556361       3.708934
-      H       1.500251       7.112689       4.631806
-      H       7.206023       7.863029      13.607998
-      H       6.088301       7.261122      14.432801
-      H       9.059286       1.416705       1.521847
-      H       9.511490       2.498088       2.479979
-      H       5.181015       8.567468       3.048333
-      H       3.954045       8.698238       2.171213
-      H       3.323672       1.528105       6.563885
-      H       3.866094       0.442374       5.658975
-      H      14.146610      12.079728       4.278314
-      H      15.272574      11.219653       4.811577
-      H      12.716562      12.455880       6.558777
-      H      11.770411      13.059590       5.542791
-      H      14.153945       2.652228       3.833869
-      H      13.419264       3.899892       3.391747
-      H       6.656515      10.977596       7.255036
-      H       6.361994       9.501768       7.090470
-      H       4.712486       5.080316       2.451678
-      H       5.521694       4.441294       3.560158
-      H       9.189146      10.923676      12.315377
-      H       9.179345      12.154039      11.433330
-      H      10.671879       0.186135      12.693725
-      H       9.549978       1.142946      12.350583
-      H       4.689829      14.268322       5.317390
-      H       5.985844      14.953053       4.938731
-      H      12.546401      14.844149      12.257863
-      H      12.876821      16.308055      12.058620
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+   H      14.153945       2.652228       3.833869
+   H      13.419264       3.899892       3.391747
+   H       6.656515      10.977596       7.255036
+   H       6.361994       9.501768       7.090470
+   H       4.712486       5.080316       2.451678
+   H       5.521694       4.441294       3.560158
+   H       9.189146      10.923676      12.315377
+   H       9.179345      12.154039      11.433330
+   H      10.671879       0.186135      12.693725
+   H       9.549978       1.142946      12.350583
+   H       4.689829      14.268322       5.317390
+   H       5.985844      14.953053       4.938731
+   H      12.546401      14.844149      12.257863
+   H      12.876821      16.308055      12.058620
+   H       9.756019      13.254250       5.814793
+   H       9.607961      12.048315       4.911635
+   H       3.064895      11.422889       3.054873
+   H       4.291140      10.542078       3.166190
+   H       2.001271      10.248909      12.702851
+   H       2.907174      10.590416      11.538974
+   H       5.648267       1.877288      14.431286
+   H       6.585421       1.061461      15.296193
+   H       9.740490      12.519628       2.626387
+   H      10.584255      13.059982       1.491498
+   H       7.455032       1.571433      13.159709
+   H       7.941730       2.809647      12.437319
+   H      13.106722       3.411333       7.241976
+   H      13.240150       4.919265       7.226727
+   H      12.368225       4.300614       1.287626
+   H      13.862495       4.466405       1.109956
+   H       0.601526      14.024395       7.330255
+   H       0.816229      12.561332       7.005843
+   H       2.606189      15.728879      14.075552
+   H       1.751050      15.909700      15.311648
+   H       8.495514       5.631109       0.068638
+   H       9.589849       6.084955       1.011160
+   H      13.316729       9.402787      13.389684
+   H      12.379524       8.213880      13.396205
+   H      13.918259      10.505485       9.192801
+   H      14.676156       9.235384       9.515806
+   H       6.242915       3.976825      15.827883
+   H       4.811725       3.679161      16.221565
+   H       5.094286       2.686336       4.584564
+   H       4.898319       1.984198       3.257728
+   H      13.959261       6.906132       5.943560
+   H      12.760208       7.707487       6.403991
+   H      14.969381       3.387665      12.889672
+   H      13.602198       2.792224      13.150740
+   H       7.679644       4.993292       7.367401
+   H       7.415258       5.972883       6.243836
+   H       3.810284       5.488758       6.747876
+   H       2.838344       6.376576       6.000209
+   H       1.201385       4.317435       9.261147
+   H       1.095921       3.984260      10.734160
+   H       8.983144       9.978931       7.349300
+   H       9.731317      11.166458       6.781926
+   H       2.882211      11.167225      15.348581
+   H       1.472398      10.982022      14.828945
+   H      10.205799       9.598641       1.031516
+   H      11.290942       9.189004       0.058604
+   H       0.558492       1.215423       6.737713
+   H       1.132569       2.597863       6.511459
+   H      15.392637       5.068030       6.188591
+   H      15.494223       5.717274       7.552430
+   H       1.359386       8.375518       1.851964
+   H       2.491619       7.530928       1.307342
+   H       3.930723      12.466553      11.679082
+   H       4.127627      12.165120      10.208619
+   H       1.031873      14.870889       9.431517
+   H       2.312758      15.486507       9.953288
+   H       6.898133       0.021480       1.489743
+   H       5.806915       1.068076       1.565740
+   H       4.879440      12.531428      16.027803
+   H       5.343283      11.696347      14.853331
+   H       5.304646       5.468144      10.510363
+   H       5.487486       3.966167      10.460093
+   H      10.682669       0.812386       3.211437
+   H      11.375385      -0.510655       2.963240
+   H       6.968873      13.462683      12.205132
+   H       6.748898      12.423743      11.126193
+   H      11.398639       1.428458       8.050152
+   H      10.636236       1.331547       6.745834
+   H       5.559402       4.680155       6.660940
+   H       4.741233       3.634449       7.388260
+   H      10.965383       2.838195       0.718466
+   H      10.526206       4.126248       0.055186
+   H       2.151544       6.183022       7.979588
+   H       1.693196       6.493418       9.388654
+   H      -0.065205      10.491692       7.613487
+   H       0.934641      10.534254       6.477533
+   H       1.612127       6.933760      14.819901
+   H       3.084290       7.085600      14.501194
+   H      14.370852      13.670525      11.760422
+   H      13.655238      13.242663      10.496806
+   H       5.117003      14.119782      13.262678
+   H       6.094269      15.275850      13.243879
+   H       1.684983      15.055245       2.332511
+   H       2.318871      13.688619       2.482233
+   H       3.301587      10.821578       5.287555
+   H       3.569324       9.709332       6.279080
+   H       9.402765       3.485324       4.269409
+   H       8.068278       2.776805       4.364491
+   H       5.849660       1.904585       9.354240
+   H       4.458877       2.303173       8.908431
+   H       5.856290       6.650150       3.713341
+   H       6.956707       7.685055       3.813075
+   H      14.578215      -0.136917      15.110099
+   H      15.036706       1.101780      14.370293
+   H       0.862260      12.331047      10.222329
+   H       0.576388      10.884751       9.878239
+   H      15.013369       2.687846      10.597944
+   H      14.749248       1.349716       9.941024
+   H       7.635604      12.750784      15.605874
+   H       7.063281      13.149121      14.262122
+   H       6.630981      10.323694       0.777061
+   H       6.910682       8.837082       0.837471
+   H       6.518696      10.163169      12.404063
+   H       5.158628      10.311483      11.755901
+   H      14.513415       7.228639      13.841660
+   H      15.188680       7.517995      15.165361
+   H      10.884896       7.694003      10.264136
+   H       9.537008       8.263555       9.875929
+   H      10.169920       3.541428      11.031858
+   H       9.058984       4.472429      11.468839
+   H      12.939998       0.748518       6.560183
+   H      13.359162      -0.684568       6.310259
+   H       6.806079      13.363518       2.113876
+   H       8.230720      13.707514       1.734455
+   H       1.376337       4.428271       4.859101
+   H       0.026246       3.773603       4.657706
+   H      11.202848      10.713245       9.674853
+   H      11.207901      10.618858       8.163906
+   H       0.837038       2.574495       2.447059
+   H       0.139223       3.694244       1.704691
+   H      13.344499       9.479144       4.940640
+   H      12.047898      10.250105       4.812811
+   H       8.179005       2.196707       8.280643
+   H       8.921781       3.193061       7.416086
+   H      11.996578      12.747212      15.501818
+   H      11.029996      11.611989      15.239368
+   H      11.753251       3.258077      14.048538
+   H      11.376661       2.489403      12.799853
+   H      10.727878       5.872638      11.392980
+   H      12.187517       6.272930      11.359562
+   H      12.694899       7.220715       3.599910
+   H      12.399226       8.692890       3.407107
+   H       1.995254       8.322850      11.839802
+   H       0.706423       7.563149      11.608147
+   H      10.003095       4.632780       8.907355
+   H      10.980630       4.590207       7.752146
+   H       3.257893      13.092363      14.136724
+   H       2.487394      13.891684      13.107495
+   H       2.594800       2.360087      13.222239
+   H       3.067392       1.638961      11.977840
+   H       4.204283       7.807066      12.889816
+   H       4.120864       9.063058      13.730900
     &END COORD
     &KIND H
       BASIS_SET TZV2P-GTH
@@ -448,3 +433,16 @@
     &END KIND
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT H2O-128_nonortho
+  RUN_TYPE MD
+  PRINT_LEVEL LOW
+&END GLOBAL
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 10
+    TIMESTEP 0.5
+    TEMPERATURE 300.0
+  &END MD
+&END MOTION

benchmarks/QS/H2O-32.inp

@@ -1,19 +1,3 @@
-&GLOBAL
-  EPS_CHECK_DIAG 1.0E-12
-  PRINT_LEVEL LOW
-  PROJECT H2O-32
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 10
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
 &FORCE_EVAL
   METHOD QS
   &DFT
@@ -25,21 +9,20 @@
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
-      EXTRAPOLATION_ORDER 3
       WF_INTERPOLATION PS
+      EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
-      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS
       &END OT
-      # SCF_GUESS        RESTART
-      # EPS_SCF      1.0E-7
+    # SCF_GUESS        RESTART
+    # EPS_SCF      1.0E-7
       &PRINT
         &RESTART OFF
-        &END RESTART
-      &END PRINT
+        &END
+      &END
     &END SCF
     &XC
       &XC_FUNCTIONAL Pade
@@ -52,102 +35,102 @@
     &END CELL
     # 32 H2O (TIP5P,1bar,300K) a = 9.8528
     &COORD
-      O       2.280398       9.146539       5.088696
-      O       1.251703       2.406261       7.769908
-      O       1.596302       6.920128       0.656695
-      O       2.957518       3.771868       1.877387
-      O       0.228972       5.884026       6.532308
-      O       9.023431       6.119654       0.092451
-      O       7.256289       8.493641       5.772041
-      O       5.090422       9.467016       0.743177
-      O       6.330888       7.363471       3.747750
-      O       7.763819       8.349367       9.279457
-      O       8.280798       3.837153       5.799282
-      O       8.878250       2.025797       1.664102
-      O       9.160372       0.285100       6.871004
-      O       4.962043       4.134437       0.173376
-      O       2.802896       8.690383       2.435952
-      O       9.123223       3.549232       8.876721
-      O       1.453702       1.402538       2.358278
-      O       6.536550       1.146790       7.609732
-      O       2.766709       0.881503       9.544263
-      O       0.856426       2.075964       5.010625
-      O       6.386036       1.918950       0.242690
-      O       2.733023       4.452756       5.850203
-      O       4.600039       9.254314       6.575944
-      O       3.665373       6.210561       3.158420
-      O       3.371648       6.925594       7.476036
-      O       5.287920       3.270653       6.155080
-      O       5.225237       6.959594       9.582991
-      O       0.846293       5.595877       3.820630
-      O       9.785620       8.164617       3.657879
-      O       8.509982       4.430362       2.679946
-      O       1.337625       8.580920       8.272484
-      O       8.054437       9.221335       1.991376
-      H       1.762019       9.820429       5.528454
-      H       3.095987       9.107088       5.588186
-      H       0.554129       2.982634       8.082024
-      H       1.771257       2.954779       7.182181
-      H       2.112148       6.126321       0.798136
-      H       1.776389       7.463264       1.424030
-      H       3.754249       3.824017       1.349436
-      H       3.010580       4.524142       2.466878
-      H       0.939475       5.243834       6.571945
-      H       0.515723       6.520548       5.877445
-      H       9.852960       6.490366       0.393593
-      H       8.556008       6.860063      -0.294256
-      H       7.886607       7.941321       6.234506
-      H       7.793855       9.141028       5.315813
-      H       4.467366       9.971162       0.219851
-      H       5.758685      10.102795       0.998994
-      H       6.652693       7.917443       3.036562
-      H       6.711966       7.743594       4.539279
-      H       7.751955       8.745180      10.150905
-      H       7.829208       9.092212       8.679343
-      H       8.312540       3.218330       6.528858
-      H       8.508855       4.680699       6.189990
-      H       9.742249       1.704975       1.922581
-      H       8.799060       2.876412       2.095861
-      H       9.505360       1.161677       6.701213
-      H       9.920117      -0.219794       7.161006
-      H       4.749903       4.186003      -0.758595
-      H       5.248010       5.018415       0.403676
-      H       3.576065       9.078451       2.026264
-      H       2.720238       9.146974       3.273164
-      H       9.085561       4.493058       9.031660
-      H       9.215391       3.166305       9.749133
-      H       1.999705       2.060411       1.927796
-      H       1.824184       0.564565       2.081195
-      H       7.430334       0.849764       7.438978
-      H       6.576029       1.537017       8.482885
-      H       2.415851       1.576460       8.987338
-      H       2.276957       0.099537       9.289499
-      H       1.160987       1.818023       4.140602
-      H       0.350256       2.874437       4.860741
-      H       5.768804       2.638450       0.375264
-      H       7.221823       2.257514       0.563730
-      H       3.260797       5.243390       5.962382
-      H       3.347848       3.732214       5.988196
-      H       5.328688       9.073059       5.982269
-      H       5.007063       9.672150       7.334875
-      H       4.566850       6.413356       3.408312
-      H       3.273115       7.061666       2.963521
-      H       3.878372       7.435003       6.843607
-      H       3.884673       6.966316       8.283117
-      H       5.918240       3.116802       5.451335
-      H       5.355924       2.495093       6.711958
-      H       5.071858       7.687254      10.185667
-      H       6.106394       7.112302       9.241707
-      H       1.637363       5.184910       4.169264
-      H       0.427645       4.908936       3.301903
-      H       9.971698       7.227076       3.709104
-      H      10.647901       8.579244       3.629806
-      H       8.046808       5.126383       2.213838
-      H       7.995317       4.290074       3.474723
-      H       1.872601       7.864672       7.930401
-      H       0.837635       8.186808       8.987268
-      H       8.314696      10.115534       2.212519
-      H       8.687134       8.667252       2.448452
+   O       2.280398       9.146539       5.088696
+   O       1.251703       2.406261       7.769908
+   O       1.596302       6.920128       0.656695
+   O       2.957518       3.771868       1.877387
+   O       0.228972       5.884026       6.532308
+   O       9.023431       6.119654       0.092451
+   O       7.256289       8.493641       5.772041
+   O       5.090422       9.467016       0.743177
+   O       6.330888       7.363471       3.747750
+   O       7.763819       8.349367       9.279457
+   O       8.280798       3.837153       5.799282
+   O       8.878250       2.025797       1.664102
+   O       9.160372       0.285100       6.871004
+   O       4.962043       4.134437       0.173376
+   O       2.802896       8.690383       2.435952
+   O       9.123223       3.549232       8.876721
+   O       1.453702       1.402538       2.358278
+   O       6.536550       1.146790       7.609732
+   O       2.766709       0.881503       9.544263
+   O       0.856426       2.075964       5.010625
+   O       6.386036       1.918950       0.242690
+   O       2.733023       4.452756       5.850203
+   O       4.600039       9.254314       6.575944
+   O       3.665373       6.210561       3.158420
+   O       3.371648       6.925594       7.476036
+   O       5.287920       3.270653       6.155080
+   O       5.225237       6.959594       9.582991
+   O       0.846293       5.595877       3.820630
+   O       9.785620       8.164617       3.657879
+   O       8.509982       4.430362       2.679946
+   O       1.337625       8.580920       8.272484
+   O       8.054437       9.221335       1.991376
+   H       1.762019       9.820429       5.528454
+   H       3.095987       9.107088       5.588186
+   H       0.554129       2.982634       8.082024
+   H       1.771257       2.954779       7.182181
+   H       2.112148       6.126321       0.798136
+   H       1.776389       7.463264       1.424030
+   H       3.754249       3.824017       1.349436
+   H       3.010580       4.524142       2.466878
+   H       0.939475       5.243834       6.571945
+   H       0.515723       6.520548       5.877445
+   H       9.852960       6.490366       0.393593
+   H       8.556008       6.860063      -0.294256
+   H       7.886607       7.941321       6.234506
+   H       7.793855       9.141028       5.315813
+   H       4.467366       9.971162       0.219851
+   H       5.758685      10.102795       0.998994
+   H       6.652693       7.917443       3.036562
+   H       6.711966       7.743594       4.539279
+   H       7.751955       8.745180      10.150905
+   H       7.829208       9.092212       8.679343
+   H       8.312540       3.218330       6.528858
+   H       8.508855       4.680699       6.189990
+   H       9.742249       1.704975       1.922581
+   H       8.799060       2.876412       2.095861
+   H       9.505360       1.161677       6.701213
+   H       9.920117      -0.219794       7.161006
+   H       4.749903       4.186003      -0.758595
+   H       5.248010       5.018415       0.403676
+   H       3.576065       9.078451       2.026264
+   H       2.720238       9.146974       3.273164
+   H       9.085561       4.493058       9.031660
+   H       9.215391       3.166305       9.749133
+   H       1.999705       2.060411       1.927796
+   H       1.824184       0.564565       2.081195
+   H       7.430334       0.849764       7.438978
+   H       6.576029       1.537017       8.482885
+   H       2.415851       1.576460       8.987338
+   H       2.276957       0.099537       9.289499
+   H       1.160987       1.818023       4.140602
+   H       0.350256       2.874437       4.860741
+   H       5.768804       2.638450       0.375264
+   H       7.221823       2.257514       0.563730
+   H       3.260797       5.243390       5.962382
+   H       3.347848       3.732214       5.988196
+   H       5.328688       9.073059       5.982269
+   H       5.007063       9.672150       7.334875
+   H       4.566850       6.413356       3.408312
+   H       3.273115       7.061666       2.963521
+   H       3.878372       7.435003       6.843607
+   H       3.884673       6.966316       8.283117
+   H       5.918240       3.116802       5.451335
+   H       5.355924       2.495093       6.711958
+   H       5.071858       7.687254      10.185667
+   H       6.106394       7.112302       9.241707
+   H       1.637363       5.184910       4.169264
+   H       0.427645       4.908936       3.301903
+   H       9.971698       7.227076       3.709104
+   H      10.647901       8.579244       3.629806
+   H       8.046808       5.126383       2.213838
+   H       7.995317       4.290074       3.474723
+   H       1.872601       7.864672       7.930401
+   H       0.837635       8.186808       8.987268
+   H       8.314696      10.115534       2.212519
+   H       8.687134       8.667252       2.448452
     &END COORD
     &KIND H
       BASIS_SET TZV2P-GTH
@@ -159,3 +142,16 @@
     &END KIND
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT H2O-32
+  RUN_TYPE MD
+  PRINT_LEVEL LOW
+&END GLOBAL
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 10
+    TIMESTEP 0.5
+    TEMPERATURE 300.0
+  &END MD
+&END MOTION

benchmarks/QS/H2O-32_nonortho.inp

@@ -1,19 +1,3 @@
-&GLOBAL
-  EPS_CHECK_DIAG 1.0E-12
-  PRINT_LEVEL LOW
-  PROJECT H2O-32_nonortho
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 10
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
 &FORCE_EVAL
   METHOD QS
   &DFT
@@ -25,21 +9,20 @@
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
-      EXTRAPOLATION_ORDER 3
       WF_INTERPOLATION PS
+      EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
-      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS
       &END OT
-      # SCF_GUESS        RESTART
-      # EPS_SCF      1.0E-7
+    # SCF_GUESS        RESTART
+    # EPS_SCF      1.0E-7
       &PRINT
         &RESTART OFF
-        &END RESTART
-      &END PRINT
+        &END
+      &END
     &END SCF
     &XC
       &XC_FUNCTIONAL Pade
@@ -53,102 +36,102 @@
     &END CELL
     # 32 H2O (TIP5P,1bar,300K) a = 9.8528
     &COORD
-      O       2.280398       9.146539       5.088696
-      O       1.251703       2.406261       7.769908
-      O       1.596302       6.920128       0.656695
-      O       2.957518       3.771868       1.877387
-      O       0.228972       5.884026       6.532308
-      O       9.023431       6.119654       0.092451
-      O       7.256289       8.493641       5.772041
-      O       5.090422       9.467016       0.743177
-      O       6.330888       7.363471       3.747750
-      O       7.763819       8.349367       9.279457
-      O       8.280798       3.837153       5.799282
-      O       8.878250       2.025797       1.664102
-      O       9.160372       0.285100       6.871004
-      O       4.962043       4.134437       0.173376
-      O       2.802896       8.690383       2.435952
-      O       9.123223       3.549232       8.876721
-      O       1.453702       1.402538       2.358278
-      O       6.536550       1.146790       7.609732
-      O       2.766709       0.881503       9.544263
-      O       0.856426       2.075964       5.010625
-      O       6.386036       1.918950       0.242690
-      O       2.733023       4.452756       5.850203
-      O       4.600039       9.254314       6.575944
-      O       3.665373       6.210561       3.158420
-      O       3.371648       6.925594       7.476036
-      O       5.287920       3.270653       6.155080
-      O       5.225237       6.959594       9.582991
-      O       0.846293       5.595877       3.820630
-      O       9.785620       8.164617       3.657879
-      O       8.509982       4.430362       2.679946
-      O       1.337625       8.580920       8.272484
-      O       8.054437       9.221335       1.991376
-      H       1.762019       9.820429       5.528454
-      H       3.095987       9.107088       5.588186
-      H       0.554129       2.982634       8.082024
-      H       1.771257       2.954779       7.182181
-      H       2.112148       6.126321       0.798136
-      H       1.776389       7.463264       1.424030
-      H       3.754249       3.824017       1.349436
-      H       3.010580       4.524142       2.466878
-      H       0.939475       5.243834       6.571945
-      H       0.515723       6.520548       5.877445
-      H       9.852960       6.490366       0.393593
-      H       8.556008       6.860063      -0.294256
-      H       7.886607       7.941321       6.234506
-      H       7.793855       9.141028       5.315813
-      H       4.467366       9.971162       0.219851
-      H       5.758685      10.102795       0.998994
-      H       6.652693       7.917443       3.036562
-      H       6.711966       7.743594       4.539279
-      H       7.751955       8.745180      10.150905
-      H       7.829208       9.092212       8.679343
-      H       8.312540       3.218330       6.528858
-      H       8.508855       4.680699       6.189990
-      H       9.742249       1.704975       1.922581
-      H       8.799060       2.876412       2.095861
-      H       9.505360       1.161677       6.701213
-      H       9.920117      -0.219794       7.161006
-      H       4.749903       4.186003      -0.758595
-      H       5.248010       5.018415       0.403676
-      H       3.576065       9.078451       2.026264
-      H       2.720238       9.146974       3.273164
-      H       9.085561       4.493058       9.031660
-      H       9.215391       3.166305       9.749133
-      H       1.999705       2.060411       1.927796
-      H       1.824184       0.564565       2.081195
-      H       7.430334       0.849764       7.438978
-      H       6.576029       1.537017       8.482885
-      H       2.415851       1.576460       8.987338
-      H       2.276957       0.099537       9.289499
-      H       1.160987       1.818023       4.140602
-      H       0.350256       2.874437       4.860741
-      H       5.768804       2.638450       0.375264
-      H       7.221823       2.257514       0.563730
-      H       3.260797       5.243390       5.962382
-      H       3.347848       3.732214       5.988196
-      H       5.328688       9.073059       5.982269
-      H       5.007063       9.672150       7.334875
-      H       4.566850       6.413356       3.408312
-      H       3.273115       7.061666       2.963521
-      H       3.878372       7.435003       6.843607
-      H       3.884673       6.966316       8.283117
-      H       5.918240       3.116802       5.451335
-      H       5.355924       2.495093       6.711958
-      H       5.071858       7.687254      10.185667
-      H       6.106394       7.112302       9.241707
-      H       1.637363       5.184910       4.169264
-      H       0.427645       4.908936       3.301903
-      H       9.971698       7.227076       3.709104
-      H      10.647901       8.579244       3.629806
-      H       8.046808       5.126383       2.213838
-      H       7.995317       4.290074       3.474723
-      H       1.872601       7.864672       7.930401
-      H       0.837635       8.186808       8.987268
-      H       8.314696      10.115534       2.212519
-      H       8.687134       8.667252       2.448452
+   O       2.280398       9.146539       5.088696
+   O       1.251703       2.406261       7.769908
+   O       1.596302       6.920128       0.656695
+   O       2.957518       3.771868       1.877387
+   O       0.228972       5.884026       6.532308
+   O       9.023431       6.119654       0.092451
+   O       7.256289       8.493641       5.772041
+   O       5.090422       9.467016       0.743177
+   O       6.330888       7.363471       3.747750
+   O       7.763819       8.349367       9.279457
+   O       8.280798       3.837153       5.799282
+   O       8.878250       2.025797       1.664102
+   O       9.160372       0.285100       6.871004
+   O       4.962043       4.134437       0.173376
+   O       2.802896       8.690383       2.435952
+   O       9.123223       3.549232       8.876721
+   O       1.453702       1.402538       2.358278
+   O       6.536550       1.146790       7.609732
+   O       2.766709       0.881503       9.544263
+   O       0.856426       2.075964       5.010625
+   O       6.386036       1.918950       0.242690
+   O       2.733023       4.452756       5.850203
+   O       4.600039       9.254314       6.575944
+   O       3.665373       6.210561       3.158420
+   O       3.371648       6.925594       7.476036
+   O       5.287920       3.270653       6.155080
+   O       5.225237       6.959594       9.582991
+   O       0.846293       5.595877       3.820630
+   O       9.785620       8.164617       3.657879
+   O       8.509982       4.430362       2.679946
+   O       1.337625       8.580920       8.272484
+   O       8.054437       9.221335       1.991376
+   H       1.762019       9.820429       5.528454
+   H       3.095987       9.107088       5.588186
+   H       0.554129       2.982634       8.082024
+   H       1.771257       2.954779       7.182181
+   H       2.112148       6.126321       0.798136
+   H       1.776389       7.463264       1.424030
+   H       3.754249       3.824017       1.349436
+   H       3.010580       4.524142       2.466878
+   H       0.939475       5.243834       6.571945
+   H       0.515723       6.520548       5.877445
+   H       9.852960       6.490366       0.393593
+   H       8.556008       6.860063      -0.294256
+   H       7.886607       7.941321       6.234506
+   H       7.793855       9.141028       5.315813
+   H       4.467366       9.971162       0.219851
+   H       5.758685      10.102795       0.998994
+   H       6.652693       7.917443       3.036562
+   H       6.711966       7.743594       4.539279
+   H       7.751955       8.745180      10.150905
+   H       7.829208       9.092212       8.679343
+   H       8.312540       3.218330       6.528858
+   H       8.508855       4.680699       6.189990
+   H       9.742249       1.704975       1.922581
+   H       8.799060       2.876412       2.095861
+   H       9.505360       1.161677       6.701213
+   H       9.920117      -0.219794       7.161006
+   H       4.749903       4.186003      -0.758595
+   H       5.248010       5.018415       0.403676
+   H       3.576065       9.078451       2.026264
+   H       2.720238       9.146974       3.273164
+   H       9.085561       4.493058       9.031660
+   H       9.215391       3.166305       9.749133
+   H       1.999705       2.060411       1.927796
+   H       1.824184       0.564565       2.081195
+   H       7.430334       0.849764       7.438978
+   H       6.576029       1.537017       8.482885
+   H       2.415851       1.576460       8.987338
+   H       2.276957       0.099537       9.289499
+   H       1.160987       1.818023       4.140602
+   H       0.350256       2.874437       4.860741
+   H       5.768804       2.638450       0.375264
+   H       7.221823       2.257514       0.563730
+   H       3.260797       5.243390       5.962382
+   H       3.347848       3.732214       5.988196
+   H       5.328688       9.073059       5.982269
+   H       5.007063       9.672150       7.334875
+   H       4.566850       6.413356       3.408312
+   H       3.273115       7.061666       2.963521
+   H       3.878372       7.435003       6.843607
+   H       3.884673       6.966316       8.283117
+   H       5.918240       3.116802       5.451335
+   H       5.355924       2.495093       6.711958
+   H       5.071858       7.687254      10.185667
+   H       6.106394       7.112302       9.241707
+   H       1.637363       5.184910       4.169264
+   H       0.427645       4.908936       3.301903
+   H       9.971698       7.227076       3.709104
+   H      10.647901       8.579244       3.629806
+   H       8.046808       5.126383       2.213838
+   H       7.995317       4.290074       3.474723
+   H       1.872601       7.864672       7.930401
+   H       0.837635       8.186808       8.987268
+   H       8.314696      10.115534       2.212519
+   H       8.687134       8.667252       2.448452
     &END COORD
     &KIND H
       BASIS_SET TZV2P-GTH
@@ -160,3 +143,16 @@
     &END KIND
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT H2O-32_nonortho
+  RUN_TYPE MD
+  PRINT_LEVEL LOW
+&END GLOBAL
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 10
+    TIMESTEP 0.5
+    TEMPERATURE 300.0
+  &END MD
+&END MOTION

benchmarks/QS/H2O-64.inp

@@ -1,19 +1,3 @@
-&GLOBAL
-  EPS_CHECK_DIAG 1.0E-12
-  PRINT_LEVEL LOW
-  PROJECT H2O-64
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 10
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
 &FORCE_EVAL
   METHOD QS
   &DFT
@@ -25,21 +9,22 @@
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
-      EXTRAPOLATION_ORDER 3
       WF_INTERPOLATION PS
+      EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
-      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS
       &END OT
+
       &PRINT
         &RESTART OFF
-        &END RESTART
-      &END PRINT
-      # SCF_GUESS        RESTART
-      # EPS_SCF      1.0E-7
+        &END
+      &END
+
+    # SCF_GUESS        RESTART
+    # EPS_SCF      1.0E-7
     &END SCF
     &XC
       &XC_FUNCTIONAL Pade
@@ -50,200 +35,200 @@
     &CELL
       ABC 12.4138 12.4138 12.4138
     &END CELL
-    # 64 H2O (TIP5P,1bar,300K) a = 12.4138
+  # 64 H2O (TIP5P,1bar,300K) a = 12.4138
     &COORD
-      O      12.235322       1.376642      10.869880
-      O       6.445390       3.706940       8.650794
-      O       0.085977       2.181322       8.276663
-      O      12.052554       2.671366       2.147199
-      O      12.250036       4.190930      12.092014
-      O       7.187422       0.959062       4.733469
-      O       8.346457       7.210040       4.667644
-      O      12.361546      11.527875       8.106887
-      O       3.299984       4.440816       9.193275
-      O       2.855829       3.759909       6.552815
-      O       1.392494       6.362753       0.586172
-      O       1.858645       8.694013       2.068738
-      O       3.770231      12.094519       8.652183
-      O       6.432508       3.669828       2.772418
-      O       1.998724       1.820217       4.876440
-      O       8.248581       2.404730       6.931303
-      O       5.753814       3.360029      12.461534
-      O      11.322212       5.649239       2.236798
-      O       4.277318       2.113956      10.590808
-      O       5.405015       3.349247       5.484702
-      O       6.493278      11.869958       0.684912
-      O       3.275250       2.346576       2.425241
-      O       7.981003       6.352512       7.507970
-      O       5.985990       6.512854      12.194648
-      O      10.636714      11.856872      12.209540
-      O       9.312283       3.670384       3.508594
-      O       1.106885       5.830301       6.638695
-      O       8.008007       3.326363      10.869818
-      O      12.403000       9.687405      11.761901
-      O       4.219782       7.085315       8.153470
-      O       3.781557       8.203821      11.563272
-      O      11.088898       4.532081       7.809475
-      O      10.387548       8.408890       1.017882
-      O       1.979016       6.418091      10.374159
-      O       4.660547       0.549666       5.617403
-      O       8.745880      12.256257       8.089383
-      O       2.662041      10.489890       0.092980
-      O       7.241661      10.471815       4.226946
-      O       2.276827       0.276647      10.810417
-      O       8.887733       0.946877       1.333885
-      O       1.943554       8.088552       7.567650
-      O       9.667942       8.056759       9.868847
-      O      10.905491       8.339638       6.484782
-      O       3.507733       4.862402       1.557439
-      O       8.010457       8.642846      12.055969
-      O       8.374446      10.035932       6.690309
-      O       5.635247       6.076875       5.563993
-      O      11.728434       1.601906       5.079475
-      O       9.771134       9.814114       3.548703
-      O       3.944355      10.563450       4.687536
-      O       0.890357       6.382287       4.065806
-      O       6.862447       6.425182       2.488202
-      O       3.813963       6.595122       3.762649
-      O       6.562448       8.295463       8.807182
-      O       9.809455       0.143325       3.886553
-      O       4.117074      11.661225       2.221679
-      O       5.295317       8.735561       2.763183
-      O       9.971999       5.379339       5.340378
-      O      12.254708       8.643874       3.957116
-      O       2.344274      10.761274       6.829162
-      O       7.013416       0.643488      10.518797
-      O       5.152349      10.233624      10.359388
-      O      11.184278       5.884064      10.298279
-      O      12.252335       8.974142       9.070831
-      H      12.415139       2.233125      11.257611
-      H      11.922476       1.573799       9.986994
-      H       5.608192       3.371543       8.971482
-      H       6.731226       3.060851       8.004962
-      H      -0.169205       1.565594       7.589645
-      H      -0.455440       2.954771       8.118939
-      H      12.125168       2.826463       1.205443
-      H      12.888828       2.969761       2.504745
-      H      11.553255       4.386613      11.465566
-      H      12.818281       4.960808      12.067151
-      H       7.049495       1.772344       4.247898
-      H       6.353019       0.798145       5.174047
-      H       7.781850       7.384852       5.420566
-      H       9.103203       6.754017       5.035898
-      H      12.771232      11.788645       8.931744
-      H      12.018035      10.650652       8.276334
-      H       3.557245       3.792529       9.848846
-      H       2.543844       4.884102       9.577958
-      H       2.320235       4.521250       6.329813
-      H       2.872128       3.749963       7.509824
-      H       1.209685       7.121391       1.140501
-      H       2.238885       6.038801       0.894245
-      H       2.763109       8.856353       2.336735
-      H       1.329379       9.047369       2.783755
-      H       4.315639      11.533388       9.203449
-      H       3.098742      12.433043       9.244412
-      H       5.987369       3.448974       3.590530
-      H       5.813096       3.419344       2.086985
-      H       1.057126       1.675344       4.969379
-      H       2.248496       2.292119       5.670892
-      H       8.508264       1.653337       7.464411
-      H       8.066015       2.034597       6.067646
-      H       5.197835       2.915542      11.821572
-      H       6.630900       3.329981      12.079371
-      H      10.788986       6.436672       2.127933
-      H      11.657923       5.463602       1.359832
-      H       3.544476       1.634958      10.977765
-      H       4.755770       1.455054      10.087655
-      H       4.465371       3.375459       5.665294
-      H       5.682663       4.264430       5.524498
-      H       6.174815      11.778676       1.582954
-      H       5.713640      12.089924       0.174999
-      H       3.476076       1.498708       2.028983
-      H       2.730229       2.134295       3.182949
-      H       7.119624       5.936450       7.474030
-      H       8.536492       5.799405       6.958665
-      H       5.909499       5.717477      11.667621
-      H       6.125402       6.196758      13.087330
-      H      11.203499      12.513536      11.804844
-      H      10.260930      12.300153      12.970145
-      H       9.985036       3.927685       2.878172
-      H       8.545584       3.468329       2.972331
-      H       1.399882       6.620092       7.093246
-      H       0.963561       6.112523       5.735345
-      H       8.067363       3.674002       9.979955
-      H       8.000737       2.375959      10.756190
-      H      11.821629      10.402510      12.020482
-      H      12.206854       8.983242      12.379892
-      H       3.461473       7.606485       7.889688
-      H       3.844478       6.304711       8.560946
-      H       3.179884       7.585614      11.148494
-      H       4.401957       7.652030      12.039573
-      H      11.573777       5.053211       7.169515
-      H      10.342076       4.186083       7.320831
-      H      10.065640       8.919194       1.760981
-      H       9.629585       8.322499       0.439729
-      H       1.396302       6.546079       9.625630
-      H       1.405516       6.479759      11.138049
-      H       4.024008       1.232518       5.405828
-      H       4.736858       0.579881       6.571077
-      H       9.452293      12.313381       8.732772
-      H       8.976559      11.502788       7.545965
-      H       1.834701      10.012311       0.153462
-      H       3.295197       9.836403      -0.204175
-      H       7.056724      11.401702       4.095264
-      H       6.499038      10.020287       3.825865
-      H       1.365541       0.487338      11.013887
-      H       2.501591      -0.428131      11.417871
-      H       8.644279       1.812362       1.005409
-      H       8.142674       0.388030       1.112955
-      H       1.272659       8.365063       8.191888
-      H       2.142485       8.877768       7.063867
-      H       8.961493       7.826192       9.265523
-      H       9.227102       8.487654      10.601118
-      H      10.150144       7.758934       6.392768
-      H      10.596082       9.187988       6.167290
-      H       3.463106       4.096188       2.129414
-      H       3.919461       4.539801       0.755791
-      H       7.418998       9.394959      12.028876
-      H       7.430413       7.883095      12.106546
-      H       7.972905      10.220334       5.841196
-      H       7.675111       9.631498       7.203725
-      H       5.332446       6.381336       6.419473
-      H       5.000025       6.434186       4.943466
-      H      11.575078       2.271167       4.412540
-      H      11.219802       0.847030       4.783357
-      H       8.865342       9.721516       3.843998
-      H      10.000732      10.719285       3.758898
-      H       3.186196      10.476397       5.265333
-      H       4.407331      11.335128       5.013723
-      H       0.558187       7.255936       3.859331
-      H       0.341672       5.789383       3.552346
-      H       7.459933       6.526049       3.229193
-      H       6.696228       5.483739       2.440372
-      H       3.864872       6.313007       2.849385
-      H       2.876419       6.621201       3.953862
-      H       5.631529       8.079145       8.753997
-      H       7.003296       7.568245       8.367822
-      H       9.615413       0.527902       3.031755
-      H       8.962985       0.109366       4.332162
-      H       3.825854      11.139182       1.474087
-      H       4.063988      11.063232       2.967211
-      H       5.784391       7.914558       2.708486
-      H       4.780461       8.655167       3.566110
-      H      10.880659       5.444664       5.046607
-      H       9.593331       4.687991       4.797350
-      H      11.562317       8.960134       3.376765
-      H      11.926084       8.816948       4.839320
-      H       2.856874      11.297981       7.433660
-      H       1.492332      11.195517       6.786033
-      H       7.145820       0.090200       9.749009
-      H       7.227275       0.077690      11.260665
-      H       4.662021       9.538430      10.798155
-      H       5.994537       9.833472      10.142985
-      H      10.544299       6.595857      10.301445
-      H      11.281750       5.653082       9.374494
-      H      12.103020       8.841164      10.006916
-      H      11.491592       8.576221       8.647557
+   O      12.235322       1.376642      10.869880
+   O       6.445390       3.706940       8.650794
+   O       0.085977       2.181322       8.276663
+   O      12.052554       2.671366       2.147199
+   O      12.250036       4.190930      12.092014
+   O       7.187422       0.959062       4.733469
+   O       8.346457       7.210040       4.667644
+   O      12.361546      11.527875       8.106887
+   O       3.299984       4.440816       9.193275
+   O       2.855829       3.759909       6.552815
+   O       1.392494       6.362753       0.586172
+   O       1.858645       8.694013       2.068738
+   O       3.770231      12.094519       8.652183
+   O       6.432508       3.669828       2.772418
+   O       1.998724       1.820217       4.876440
+   O       8.248581       2.404730       6.931303
+   O       5.753814       3.360029      12.461534
+   O      11.322212       5.649239       2.236798
+   O       4.277318       2.113956      10.590808
+   O       5.405015       3.349247       5.484702
+   O       6.493278      11.869958       0.684912
+   O       3.275250       2.346576       2.425241
+   O       7.981003       6.352512       7.507970
+   O       5.985990       6.512854      12.194648
+   O      10.636714      11.856872      12.209540
+   O       9.312283       3.670384       3.508594
+   O       1.106885       5.830301       6.638695
+   O       8.008007       3.326363      10.869818
+   O      12.403000       9.687405      11.761901
+   O       4.219782       7.085315       8.153470
+   O       3.781557       8.203821      11.563272
+   O      11.088898       4.532081       7.809475
+   O      10.387548       8.408890       1.017882
+   O       1.979016       6.418091      10.374159
+   O       4.660547       0.549666       5.617403
+   O       8.745880      12.256257       8.089383
+   O       2.662041      10.489890       0.092980
+   O       7.241661      10.471815       4.226946
+   O       2.276827       0.276647      10.810417
+   O       8.887733       0.946877       1.333885
+   O       1.943554       8.088552       7.567650
+   O       9.667942       8.056759       9.868847
+   O      10.905491       8.339638       6.484782
+   O       3.507733       4.862402       1.557439
+   O       8.010457       8.642846      12.055969
+   O       8.374446      10.035932       6.690309
+   O       5.635247       6.076875       5.563993
+   O      11.728434       1.601906       5.079475
+   O       9.771134       9.814114       3.548703
+   O       3.944355      10.563450       4.687536
+   O       0.890357       6.382287       4.065806
+   O       6.862447       6.425182       2.488202
+   O       3.813963       6.595122       3.762649
+   O       6.562448       8.295463       8.807182
+   O       9.809455       0.143325       3.886553
+   O       4.117074      11.661225       2.221679
+   O       5.295317       8.735561       2.763183
+   O       9.971999       5.379339       5.340378
+   O      12.254708       8.643874       3.957116
+   O       2.344274      10.761274       6.829162
+   O       7.013416       0.643488      10.518797
+   O       5.152349      10.233624      10.359388
+   O      11.184278       5.884064      10.298279
+   O      12.252335       8.974142       9.070831
+   H      12.415139       2.233125      11.257611
+   H      11.922476       1.573799       9.986994
+   H       5.608192       3.371543       8.971482
+   H       6.731226       3.060851       8.004962
+   H      -0.169205       1.565594       7.589645
+   H      -0.455440       2.954771       8.118939
+   H      12.125168       2.826463       1.205443
+   H      12.888828       2.969761       2.504745
+   H      11.553255       4.386613      11.465566
+   H      12.818281       4.960808      12.067151
+   H       7.049495       1.772344       4.247898
+   H       6.353019       0.798145       5.174047
+   H       7.781850       7.384852       5.420566
+   H       9.103203       6.754017       5.035898
+   H      12.771232      11.788645       8.931744
+   H      12.018035      10.650652       8.276334
+   H       3.557245       3.792529       9.848846
+   H       2.543844       4.884102       9.577958
+   H       2.320235       4.521250       6.329813
+   H       2.872128       3.749963       7.509824
+   H       1.209685       7.121391       1.140501
+   H       2.238885       6.038801       0.894245
+   H       2.763109       8.856353       2.336735
+   H       1.329379       9.047369       2.783755
+   H       4.315639      11.533388       9.203449
+   H       3.098742      12.433043       9.244412
+   H       5.987369       3.448974       3.590530
+   H       5.813096       3.419344       2.086985
+   H       1.057126       1.675344       4.969379
+   H       2.248496       2.292119       5.670892
+   H       8.508264       1.653337       7.464411
+   H       8.066015       2.034597       6.067646
+   H       5.197835       2.915542      11.821572
+   H       6.630900       3.329981      12.079371
+   H      10.788986       6.436672       2.127933
+   H      11.657923       5.463602       1.359832
+   H       3.544476       1.634958      10.977765
+   H       4.755770       1.455054      10.087655
+   H       4.465371       3.375459       5.665294
+   H       5.682663       4.264430       5.524498
+   H       6.174815      11.778676       1.582954
+   H       5.713640      12.089924       0.174999
+   H       3.476076       1.498708       2.028983
+   H       2.730229       2.134295       3.182949
+   H       7.119624       5.936450       7.474030
+   H       8.536492       5.799405       6.958665
+   H       5.909499       5.717477      11.667621
+   H       6.125402       6.196758      13.087330
+   H      11.203499      12.513536      11.804844
+   H      10.260930      12.300153      12.970145
+   H       9.985036       3.927685       2.878172
+   H       8.545584       3.468329       2.972331
+   H       1.399882       6.620092       7.093246
+   H       0.963561       6.112523       5.735345
+   H       8.067363       3.674002       9.979955
+   H       8.000737       2.375959      10.756190
+   H      11.821629      10.402510      12.020482
+   H      12.206854       8.983242      12.379892
+   H       3.461473       7.606485       7.889688
+   H       3.844478       6.304711       8.560946
+   H       3.179884       7.585614      11.148494
+   H       4.401957       7.652030      12.039573
+   H      11.573777       5.053211       7.169515
+   H      10.342076       4.186083       7.320831
+   H      10.065640       8.919194       1.760981
+   H       9.629585       8.322499       0.439729
+   H       1.396302       6.546079       9.625630
+   H       1.405516       6.479759      11.138049
+   H       4.024008       1.232518       5.405828
+   H       4.736858       0.579881       6.571077
+   H       9.452293      12.313381       8.732772
+   H       8.976559      11.502788       7.545965
+   H       1.834701      10.012311       0.153462
+   H       3.295197       9.836403      -0.204175
+   H       7.056724      11.401702       4.095264
+   H       6.499038      10.020287       3.825865
+   H       1.365541       0.487338      11.013887
+   H       2.501591      -0.428131      11.417871
+   H       8.644279       1.812362       1.005409
+   H       8.142674       0.388030       1.112955
+   H       1.272659       8.365063       8.191888
+   H       2.142485       8.877768       7.063867
+   H       8.961493       7.826192       9.265523
+   H       9.227102       8.487654      10.601118
+   H      10.150144       7.758934       6.392768
+   H      10.596082       9.187988       6.167290
+   H       3.463106       4.096188       2.129414
+   H       3.919461       4.539801       0.755791
+   H       7.418998       9.394959      12.028876
+   H       7.430413       7.883095      12.106546
+   H       7.972905      10.220334       5.841196
+   H       7.675111       9.631498       7.203725
+   H       5.332446       6.381336       6.419473
+   H       5.000025       6.434186       4.943466
+   H      11.575078       2.271167       4.412540
+   H      11.219802       0.847030       4.783357
+   H       8.865342       9.721516       3.843998
+   H      10.000732      10.719285       3.758898
+   H       3.186196      10.476397       5.265333
+   H       4.407331      11.335128       5.013723
+   H       0.558187       7.255936       3.859331
+   H       0.341672       5.789383       3.552346
+   H       7.459933       6.526049       3.229193
+   H       6.696228       5.483739       2.440372
+   H       3.864872       6.313007       2.849385
+   H       2.876419       6.621201       3.953862
+   H       5.631529       8.079145       8.753997
+   H       7.003296       7.568245       8.367822
+   H       9.615413       0.527902       3.031755
+   H       8.962985       0.109366       4.332162
+   H       3.825854      11.139182       1.474087
+   H       4.063988      11.063232       2.967211
+   H       5.784391       7.914558       2.708486
+   H       4.780461       8.655167       3.566110
+   H      10.880659       5.444664       5.046607
+   H       9.593331       4.687991       4.797350
+   H      11.562317       8.960134       3.376765
+   H      11.926084       8.816948       4.839320
+   H       2.856874      11.297981       7.433660
+   H       1.492332      11.195517       6.786033
+   H       7.145820       0.090200       9.749009
+   H       7.227275       0.077690      11.260665
+   H       4.662021       9.538430      10.798155
+   H       5.994537       9.833472      10.142985
+   H      10.544299       6.595857      10.301445
+   H      11.281750       5.653082       9.374494
+   H      12.103020       8.841164      10.006916
+   H      11.491592       8.576221       8.647557
     &END COORD
     &KIND H
       BASIS_SET TZV2P-GTH
@@ -255,3 +240,16 @@
     &END KIND
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT H2O-64
+  RUN_TYPE MD
+  PRINT_LEVEL LOW
+&END GLOBAL
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 10
+    TIMESTEP 0.5
+    TEMPERATURE 300.0
+  &END MD
+&END MOTION

benchmarks/QS/H2O-64_nonortho.inp

@@ -1,19 +1,3 @@
-&GLOBAL
-  EPS_CHECK_DIAG 1.0E-12
-  PRINT_LEVEL LOW
-  PROJECT H2O-64_nonortho
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 10
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
 &FORCE_EVAL
   METHOD QS
   &DFT
@@ -25,21 +9,22 @@
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
-      EXTRAPOLATION_ORDER 3
       WF_INTERPOLATION PS
+      EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
-      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS
       &END OT
+
       &PRINT
         &RESTART OFF
-        &END RESTART
-      &END PRINT
-      # SCF_GUESS        RESTART
-      # EPS_SCF      1.0E-7
+        &END
+      &END
+
+    # SCF_GUESS        RESTART
+    # EPS_SCF      1.0E-7
     &END SCF
     &XC
       &XC_FUNCTIONAL Pade
@@ -51,200 +36,200 @@
       ABC 12.4138 12.4138 12.4138
       ALPHA_BETA_GAMMA 89.0 92.0 91.0
     &END CELL
-    # 64 H2O (TIP5P,1bar,300K) a = 12.4138
+  # 64 H2O (TIP5P,1bar,300K) a = 12.4138
     &COORD
-      O      12.235322       1.376642      10.869880
-      O       6.445390       3.706940       8.650794
-      O       0.085977       2.181322       8.276663
-      O      12.052554       2.671366       2.147199
-      O      12.250036       4.190930      12.092014
-      O       7.187422       0.959062       4.733469
-      O       8.346457       7.210040       4.667644
-      O      12.361546      11.527875       8.106887
-      O       3.299984       4.440816       9.193275
-      O       2.855829       3.759909       6.552815
-      O       1.392494       6.362753       0.586172
-      O       1.858645       8.694013       2.068738
-      O       3.770231      12.094519       8.652183
-      O       6.432508       3.669828       2.772418
-      O       1.998724       1.820217       4.876440
-      O       8.248581       2.404730       6.931303
-      O       5.753814       3.360029      12.461534
-      O      11.322212       5.649239       2.236798
-      O       4.277318       2.113956      10.590808
-      O       5.405015       3.349247       5.484702
-      O       6.493278      11.869958       0.684912
-      O       3.275250       2.346576       2.425241
-      O       7.981003       6.352512       7.507970
-      O       5.985990       6.512854      12.194648
-      O      10.636714      11.856872      12.209540
-      O       9.312283       3.670384       3.508594
-      O       1.106885       5.830301       6.638695
-      O       8.008007       3.326363      10.869818
-      O      12.403000       9.687405      11.761901
-      O       4.219782       7.085315       8.153470
-      O       3.781557       8.203821      11.563272
-      O      11.088898       4.532081       7.809475
-      O      10.387548       8.408890       1.017882
-      O       1.979016       6.418091      10.374159
-      O       4.660547       0.549666       5.617403
-      O       8.745880      12.256257       8.089383
-      O       2.662041      10.489890       0.092980
-      O       7.241661      10.471815       4.226946
-      O       2.276827       0.276647      10.810417
-      O       8.887733       0.946877       1.333885
-      O       1.943554       8.088552       7.567650
-      O       9.667942       8.056759       9.868847
-      O      10.905491       8.339638       6.484782
-      O       3.507733       4.862402       1.557439
-      O       8.010457       8.642846      12.055969
-      O       8.374446      10.035932       6.690309
-      O       5.635247       6.076875       5.563993
-      O      11.728434       1.601906       5.079475
-      O       9.771134       9.814114       3.548703
-      O       3.944355      10.563450       4.687536
-      O       0.890357       6.382287       4.065806
-      O       6.862447       6.425182       2.488202
-      O       3.813963       6.595122       3.762649
-      O       6.562448       8.295463       8.807182
-      O       9.809455       0.143325       3.886553
-      O       4.117074      11.661225       2.221679
-      O       5.295317       8.735561       2.763183
-      O       9.971999       5.379339       5.340378
-      O      12.254708       8.643874       3.957116
-      O       2.344274      10.761274       6.829162
-      O       7.013416       0.643488      10.518797
-      O       5.152349      10.233624      10.359388
-      O      11.184278       5.884064      10.298279
-      O      12.252335       8.974142       9.070831
-      H      12.415139       2.233125      11.257611
-      H      11.922476       1.573799       9.986994
-      H       5.608192       3.371543       8.971482
-      H       6.731226       3.060851       8.004962
-      H      -0.169205       1.565594       7.589645
-      H      -0.455440       2.954771       8.118939
-      H      12.125168       2.826463       1.205443
-      H      12.888828       2.969761       2.504745
-      H      11.553255       4.386613      11.465566
-      H      12.818281       4.960808      12.067151
-      H       7.049495       1.772344       4.247898
-      H       6.353019       0.798145       5.174047
-      H       7.781850       7.384852       5.420566
-      H       9.103203       6.754017       5.035898
-      H      12.771232      11.788645       8.931744
-      H      12.018035      10.650652       8.276334
-      H       3.557245       3.792529       9.848846
-      H       2.543844       4.884102       9.577958
-      H       2.320235       4.521250       6.329813
-      H       2.872128       3.749963       7.509824
-      H       1.209685       7.121391       1.140501
-      H       2.238885       6.038801       0.894245
-      H       2.763109       8.856353       2.336735
-      H       1.329379       9.047369       2.783755
-      H       4.315639      11.533388       9.203449
-      H       3.098742      12.433043       9.244412
-      H       5.987369       3.448974       3.590530
-      H       5.813096       3.419344       2.086985
-      H       1.057126       1.675344       4.969379
-      H       2.248496       2.292119       5.670892
-      H       8.508264       1.653337       7.464411
-      H       8.066015       2.034597       6.067646
-      H       5.197835       2.915542      11.821572
-      H       6.630900       3.329981      12.079371
-      H      10.788986       6.436672       2.127933
-      H      11.657923       5.463602       1.359832
-      H       3.544476       1.634958      10.977765
-      H       4.755770       1.455054      10.087655
-      H       4.465371       3.375459       5.665294
-      H       5.682663       4.264430       5.524498
-      H       6.174815      11.778676       1.582954
-      H       5.713640      12.089924       0.174999
-      H       3.476076       1.498708       2.028983
-      H       2.730229       2.134295       3.182949
-      H       7.119624       5.936450       7.474030
-      H       8.536492       5.799405       6.958665
-      H       5.909499       5.717477      11.667621
-      H       6.125402       6.196758      13.087330
-      H      11.203499      12.513536      11.804844
-      H      10.260930      12.300153      12.970145
-      H       9.985036       3.927685       2.878172
-      H       8.545584       3.468329       2.972331
-      H       1.399882       6.620092       7.093246
-      H       0.963561       6.112523       5.735345
-      H       8.067363       3.674002       9.979955
-      H       8.000737       2.375959      10.756190
-      H      11.821629      10.402510      12.020482
-      H      12.206854       8.983242      12.379892
-      H       3.461473       7.606485       7.889688
-      H       3.844478       6.304711       8.560946
-      H       3.179884       7.585614      11.148494
-      H       4.401957       7.652030      12.039573
-      H      11.573777       5.053211       7.169515
-      H      10.342076       4.186083       7.320831
-      H      10.065640       8.919194       1.760981
-      H       9.629585       8.322499       0.439729
-      H       1.396302       6.546079       9.625630
-      H       1.405516       6.479759      11.138049
-      H       4.024008       1.232518       5.405828
-      H       4.736858       0.579881       6.571077
-      H       9.452293      12.313381       8.732772
-      H       8.976559      11.502788       7.545965
-      H       1.834701      10.012311       0.153462
-      H       3.295197       9.836403      -0.204175
-      H       7.056724      11.401702       4.095264
-      H       6.499038      10.020287       3.825865
-      H       1.365541       0.487338      11.013887
-      H       2.501591      -0.428131      11.417871
-      H       8.644279       1.812362       1.005409
-      H       8.142674       0.388030       1.112955
-      H       1.272659       8.365063       8.191888
-      H       2.142485       8.877768       7.063867
-      H       8.961493       7.826192       9.265523
-      H       9.227102       8.487654      10.601118
-      H      10.150144       7.758934       6.392768
-      H      10.596082       9.187988       6.167290
-      H       3.463106       4.096188       2.129414
-      H       3.919461       4.539801       0.755791
-      H       7.418998       9.394959      12.028876
-      H       7.430413       7.883095      12.106546
-      H       7.972905      10.220334       5.841196
-      H       7.675111       9.631498       7.203725
-      H       5.332446       6.381336       6.419473
-      H       5.000025       6.434186       4.943466
-      H      11.575078       2.271167       4.412540
-      H      11.219802       0.847030       4.783357
-      H       8.865342       9.721516       3.843998
-      H      10.000732      10.719285       3.758898
-      H       3.186196      10.476397       5.265333
-      H       4.407331      11.335128       5.013723
-      H       0.558187       7.255936       3.859331
-      H       0.341672       5.789383       3.552346
-      H       7.459933       6.526049       3.229193
-      H       6.696228       5.483739       2.440372
-      H       3.864872       6.313007       2.849385
-      H       2.876419       6.621201       3.953862
-      H       5.631529       8.079145       8.753997
-      H       7.003296       7.568245       8.367822
-      H       9.615413       0.527902       3.031755
-      H       8.962985       0.109366       4.332162
-      H       3.825854      11.139182       1.474087
-      H       4.063988      11.063232       2.967211
-      H       5.784391       7.914558       2.708486
-      H       4.780461       8.655167       3.566110
-      H      10.880659       5.444664       5.046607
-      H       9.593331       4.687991       4.797350
-      H      11.562317       8.960134       3.376765
-      H      11.926084       8.816948       4.839320
-      H       2.856874      11.297981       7.433660
-      H       1.492332      11.195517       6.786033
-      H       7.145820       0.090200       9.749009
-      H       7.227275       0.077690      11.260665
-      H       4.662021       9.538430      10.798155
-      H       5.994537       9.833472      10.142985
-      H      10.544299       6.595857      10.301445
-      H      11.281750       5.653082       9.374494
-      H      12.103020       8.841164      10.006916
-      H      11.491592       8.576221       8.647557
+   O      12.235322       1.376642      10.869880
+   O       6.445390       3.706940       8.650794
+   O       0.085977       2.181322       8.276663
+   O      12.052554       2.671366       2.147199
+   O      12.250036       4.190930      12.092014
+   O       7.187422       0.959062       4.733469
+   O       8.346457       7.210040       4.667644
+   O      12.361546      11.527875       8.106887
+   O       3.299984       4.440816       9.193275
+   O       2.855829       3.759909       6.552815
+   O       1.392494       6.362753       0.586172
+   O       1.858645       8.694013       2.068738
+   O       3.770231      12.094519       8.652183
+   O       6.432508       3.669828       2.772418
+   O       1.998724       1.820217       4.876440
+   O       8.248581       2.404730       6.931303
+   O       5.753814       3.360029      12.461534
+   O      11.322212       5.649239       2.236798
+   O       4.277318       2.113956      10.590808
+   O       5.405015       3.349247       5.484702
+   O       6.493278      11.869958       0.684912
+   O       3.275250       2.346576       2.425241
+   O       7.981003       6.352512       7.507970
+   O       5.985990       6.512854      12.194648
+   O      10.636714      11.856872      12.209540
+   O       9.312283       3.670384       3.508594
+   O       1.106885       5.830301       6.638695
+   O       8.008007       3.326363      10.869818
+   O      12.403000       9.687405      11.761901
+   O       4.219782       7.085315       8.153470
+   O       3.781557       8.203821      11.563272
+   O      11.088898       4.532081       7.809475
+   O      10.387548       8.408890       1.017882
+   O       1.979016       6.418091      10.374159
+   O       4.660547       0.549666       5.617403
+   O       8.745880      12.256257       8.089383
+   O       2.662041      10.489890       0.092980
+   O       7.241661      10.471815       4.226946
+   O       2.276827       0.276647      10.810417
+   O       8.887733       0.946877       1.333885
+   O       1.943554       8.088552       7.567650
+   O       9.667942       8.056759       9.868847
+   O      10.905491       8.339638       6.484782
+   O       3.507733       4.862402       1.557439
+   O       8.010457       8.642846      12.055969
+   O       8.374446      10.035932       6.690309
+   O       5.635247       6.076875       5.563993
+   O      11.728434       1.601906       5.079475
+   O       9.771134       9.814114       3.548703
+   O       3.944355      10.563450       4.687536
+   O       0.890357       6.382287       4.065806
+   O       6.862447       6.425182       2.488202
+   O       3.813963       6.595122       3.762649
+   O       6.562448       8.295463       8.807182
+   O       9.809455       0.143325       3.886553
+   O       4.117074      11.661225       2.221679
+   O       5.295317       8.735561       2.763183
+   O       9.971999       5.379339       5.340378
+   O      12.254708       8.643874       3.957116
+   O       2.344274      10.761274       6.829162
+   O       7.013416       0.643488      10.518797
+   O       5.152349      10.233624      10.359388
+   O      11.184278       5.884064      10.298279
+   O      12.252335       8.974142       9.070831
+   H      12.415139       2.233125      11.257611
+   H      11.922476       1.573799       9.986994
+   H       5.608192       3.371543       8.971482
+   H       6.731226       3.060851       8.004962
+   H      -0.169205       1.565594       7.589645
+   H      -0.455440       2.954771       8.118939
+   H      12.125168       2.826463       1.205443
+   H      12.888828       2.969761       2.504745
+   H      11.553255       4.386613      11.465566
+   H      12.818281       4.960808      12.067151
+   H       7.049495       1.772344       4.247898
+   H       6.353019       0.798145       5.174047
+   H       7.781850       7.384852       5.420566
+   H       9.103203       6.754017       5.035898
+   H      12.771232      11.788645       8.931744
+   H      12.018035      10.650652       8.276334
+   H       3.557245       3.792529       9.848846
+   H       2.543844       4.884102       9.577958
+   H       2.320235       4.521250       6.329813
+   H       2.872128       3.749963       7.509824
+   H       1.209685       7.121391       1.140501
+   H       2.238885       6.038801       0.894245
+   H       2.763109       8.856353       2.336735
+   H       1.329379       9.047369       2.783755
+   H       4.315639      11.533388       9.203449
+   H       3.098742      12.433043       9.244412
+   H       5.987369       3.448974       3.590530
+   H       5.813096       3.419344       2.086985
+   H       1.057126       1.675344       4.969379
+   H       2.248496       2.292119       5.670892
+   H       8.508264       1.653337       7.464411
+   H       8.066015       2.034597       6.067646
+   H       5.197835       2.915542      11.821572
+   H       6.630900       3.329981      12.079371
+   H      10.788986       6.436672       2.127933
+   H      11.657923       5.463602       1.359832
+   H       3.544476       1.634958      10.977765
+   H       4.755770       1.455054      10.087655
+   H       4.465371       3.375459       5.665294
+   H       5.682663       4.264430       5.524498
+   H       6.174815      11.778676       1.582954
+   H       5.713640      12.089924       0.174999
+   H       3.476076       1.498708       2.028983
+   H       2.730229       2.134295       3.182949
+   H       7.119624       5.936450       7.474030
+   H       8.536492       5.799405       6.958665
+   H       5.909499       5.717477      11.667621
+   H       6.125402       6.196758      13.087330
+   H      11.203499      12.513536      11.804844
+   H      10.260930      12.300153      12.970145
+   H       9.985036       3.927685       2.878172
+   H       8.545584       3.468329       2.972331
+   H       1.399882       6.620092       7.093246
+   H       0.963561       6.112523       5.735345
+   H       8.067363       3.674002       9.979955
+   H       8.000737       2.375959      10.756190
+   H      11.821629      10.402510      12.020482
+   H      12.206854       8.983242      12.379892
+   H       3.461473       7.606485       7.889688
+   H       3.844478       6.304711       8.560946
+   H       3.179884       7.585614      11.148494
+   H       4.401957       7.652030      12.039573
+   H      11.573777       5.053211       7.169515
+   H      10.342076       4.186083       7.320831
+   H      10.065640       8.919194       1.760981
+   H       9.629585       8.322499       0.439729
+   H       1.396302       6.546079       9.625630
+   H       1.405516       6.479759      11.138049
+   H       4.024008       1.232518       5.405828
+   H       4.736858       0.579881       6.571077
+   H       9.452293      12.313381       8.732772
+   H       8.976559      11.502788       7.545965
+   H       1.834701      10.012311       0.153462
+   H       3.295197       9.836403      -0.204175
+   H       7.056724      11.401702       4.095264
+   H       6.499038      10.020287       3.825865
+   H       1.365541       0.487338      11.013887
+   H       2.501591      -0.428131      11.417871
+   H       8.644279       1.812362       1.005409
+   H       8.142674       0.388030       1.112955
+   H       1.272659       8.365063       8.191888
+   H       2.142485       8.877768       7.063867
+   H       8.961493       7.826192       9.265523
+   H       9.227102       8.487654      10.601118
+   H      10.150144       7.758934       6.392768
+   H      10.596082       9.187988       6.167290
+   H       3.463106       4.096188       2.129414
+   H       3.919461       4.539801       0.755791
+   H       7.418998       9.394959      12.028876
+   H       7.430413       7.883095      12.106546
+   H       7.972905      10.220334       5.841196
+   H       7.675111       9.631498       7.203725
+   H       5.332446       6.381336       6.419473
+   H       5.000025       6.434186       4.943466
+   H      11.575078       2.271167       4.412540
+   H      11.219802       0.847030       4.783357
+   H       8.865342       9.721516       3.843998
+   H      10.000732      10.719285       3.758898
+   H       3.186196      10.476397       5.265333
+   H       4.407331      11.335128       5.013723
+   H       0.558187       7.255936       3.859331
+   H       0.341672       5.789383       3.552346
+   H       7.459933       6.526049       3.229193
+   H       6.696228       5.483739       2.440372
+   H       3.864872       6.313007       2.849385
+   H       2.876419       6.621201       3.953862
+   H       5.631529       8.079145       8.753997
+   H       7.003296       7.568245       8.367822
+   H       9.615413       0.527902       3.031755
+   H       8.962985       0.109366       4.332162
+   H       3.825854      11.139182       1.474087
+   H       4.063988      11.063232       2.967211
+   H       5.784391       7.914558       2.708486
+   H       4.780461       8.655167       3.566110
+   H      10.880659       5.444664       5.046607
+   H       9.593331       4.687991       4.797350
+   H      11.562317       8.960134       3.376765
+   H      11.926084       8.816948       4.839320
+   H       2.856874      11.297981       7.433660
+   H       1.492332      11.195517       6.786033
+   H       7.145820       0.090200       9.749009
+   H       7.227275       0.077690      11.260665
+   H       4.662021       9.538430      10.798155
+   H       5.994537       9.833472      10.142985
+   H      10.544299       6.595857      10.301445
+   H      11.281750       5.653082       9.374494
+   H      12.103020       8.841164      10.006916
+   H      11.491592       8.576221       8.647557
     &END COORD
     &KIND H
       BASIS_SET TZV2P-GTH
@@ -256,3 +241,16 @@
     &END KIND
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT H2O-64_nonortho
+  RUN_TYPE MD
+  PRINT_LEVEL LOW
+&END GLOBAL
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 10
+    TIMESTEP 0.5
+    TEMPERATURE 300.0
+  &END MD
+&END MOTION

benchmarks/QS/README.md

@@ -2,38 +2,38 @@
 
 ## Description
 
-Ab-initio molecular dynamics of liquid water using the Born-Oppenheimer approach, using
-[Quickstep](https://www.cp2k.org/quickstep) DFT. Production quality settings for the basis sets
-(TZV2P) and the planewave cutoff (280 Ry) are chosen, and the Local Density Approximation (LDA) is
-used for the calculation of the Exchange-Correlation energy. The configurations were generated by
-classical equilibration, and the initial guess of the electronic density is made based on Atomic
-Orbitals.
+Ab-initio molecular dynamics of liquid water using the Born-Oppenheimer approach,
+using [Quickstep](https://www.cp2k.org/quickstep) DFT. Production quality settings
+for the basis sets (TZV2P) and the planewave cutoff (280 Ry) are chosen, and the
+Local Density Approximation (LDA) is used for the calculation of the Exchange-Correlation
+energy. The configurations were generated by classical equilibration, and the
+initial guess of the electronic density is made based on Atomic Orbitals.
 
 ## Benchmarks
 
-- [`H2O-32.inp`](H2O-32.inp): a system of 32 water molecules (96 atoms, 256 electrons) in a 9.9
-  cubic angstrom cell and MD is run for 10 steps
-- [`H2O-64.inp`](H2O-64.inp): a system of 64 water molecules (192 atoms, 512 electrons) in a 12.4
-  cubic angstrom cell and MD is run for 10 steps
-- [`H2O-128.inp`](H2O-128.inp): a system of 128 water molecules (384 atoms, 1'024 electrons) in a
-  15.6 cubic angstrom cell and MD is run for 10 steps
-- [`H2O-256.inp`](H2O-256.inp): a system of 256 water molecules (768 atoms, 2'048 electrons) in a
-  19.7 cubic angstrom cell and MD is run for 10 steps
-- [`H2O-512.inp`](H2O-512.inp): a system of 512 water molecules (1'536 atoms, 4'096 electrons) in a
-  24.9 cubic angstrom cell and MD is run for 10 steps
-- [`H2O-1024.inp`](H2O-1024.inp): a system of 1'024 water molecules (3'072 atoms, 8'192 electrons)
-  in a 31.3 cubic angstrom cell and MD is run for 10 steps
-- [`H2O-2048.inp`](H2O-2048.inp): a system of 2'048 water molecules (6'144 atoms, 16'384 electrons)
-  in a 39.5 cubic angstrom cell and MD is run for 10 steps
-- [`H2O-4096.inp`](H2O-4096.inp): a system of 4'096 water molecules (12'288 atoms, 32'768 electrons)
-  in a 49.7 cubic angstrom cell and MD is run for 10 steps
-- [`H2O-8192.inp`](H2O-8192.inp): a system of 8'192 water molecules (24'576 atoms, 65'536 electrons)
-  in a 62.7 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-32.inp`](H2O-32.inp): a system of 32 water molecules (96 atoms,
+  256 electrons) in a 9.9 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-64.inp`](H2O-64.inp): a system of 64 water molecules (192 atoms,
+  512 electrons) in a 12.4 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-128.inp`](H2O-128.inp): a system of 128 water molecules (384 atoms,
+  1'024 electrons) in a 15.6 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-256.inp`](H2O-256.inp): a system of 256 water molecules (768 atoms,
+  2'048 electrons) in a 19.7 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-512.inp`](H2O-512.inp): a system of 512 water molecules (1'536 atoms,
+  4'096 electrons) in a 24.9 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-1024.inp`](H2O-1024.inp): a system of 1'024 water molecules (3'072 atoms,
+  8'192 electrons) in a 31.3 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-2048.inp`](H2O-2048.inp): a system of 2'048 water molecules (6'144 atoms,
+  16'384 electrons) in a 39.5 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-4096.inp`](H2O-4096.inp): a system of 4'096 water molecules (12'288 atoms,
+  32'768 electrons) in a 49.7 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-8192.inp`](H2O-8192.inp): a system of 8'192 water molecules (24'576 atoms,
+  65'536 electrons) in a 62.7 cubic angstrom cell and MD is run for 10 steps
 
 ## Results
 
-The best configurations are shown below. Click the links under "Detailed Results" to see more
-detail.
+The best configurations are shown below.
+Click the links under "Detailed Results" to see more detail.
 
 | Machine Name | Architecture | Date       | SVN Revision | Fastest time (s) | Number of Cores | Number of Threads                 | Detailed Results                                                      |
 | ------------ | ------------ | ---------- | ------------ | ---------------- | --------------- | --------------------------------- | --------------------------------------------------------------------- |

benchmarks/QS/check-release-comparison.py

@@ -92,9 +92,11 @@ def run_benchmark(cp2k_exe_dir, input_file, mpi_wrapper="mpiexec -np {mpi_ranks}
 
     allok = True
 
-    print("""
+    print(
+        """
 CP2K | # Threads | # Ranks | Energy
------+-----------+---------+------------------------""")
+-----+-----------+---------+------------------------"""
+    )
 
     for (omp_num_threads, mpi_ranks), energy in zip(TEST_COMBINATIONS, energies):
         version = cp2k_version(omp_num_threads, mpi_ranks)
@@ -107,9 +109,11 @@ CP2K | # Threads | # Ranks | Energy
             f"{version} | {omp_num_threads:9d} | {mpi_ranks:7d} | {energy:20.14f} {mark}"
         )
 
-    print(f"""\
+    print(
+        f"""\
 ----------------------------------------------------
-mean: {mean:20.14f} +/- {var:16.12e}""")
+mean: {mean:20.14f} +/- {var:16.12e}"""
+    )
 
     return allok
 

benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp

@@ -6,149 +6,152 @@
   &DFT
     BASIS_SET_FILE_NAME BASIS_MOLOPT
     POTENTIAL_FILE_NAME POTENTIAL
-    &LS_SCF
-      EPS_FILTER 1.0E-6
-      EPS_SCF 1.0E-6
-      MATRIX_CLUSTER_TYPE MOLECULAR
-      MAX_SCF 2
-      MIXING_FRACTION 0.45
-      MU 0.15
-      PERFORM_MU_SCAN OFF
-      PURIFICATION_METHOD TRS4
-      REPORT_ALL_SPARSITIES OFF
-      S_PRECONDITIONER MOLECULAR
-    &END LS_SCF
+    &PRINT
+     &MULLIKEN OFF
+     &END MULLIKEN
+    &END PRINT
     &MGRID
       CUTOFF 300
-      SKIP_LOAD_BALANCE_DISTRIBUTED
       &RS_GRID
-        MAX_DISTRIBUTED_LEVEL 5
-      &END RS_GRID
+         MAX_DISTRIBUTED_LEVEL 5
+      &END
+      SKIP_LOAD_BALANCE_DISTRIBUTED
     &END MGRID
-    &PRINT
-      &MULLIKEN OFF
-      &END MULLIKEN
-    &END PRINT
     &QS
       EPS_DEFAULT 1.0E-10
       LS_SCF
       &DISTRIBUTION
         BASIC_OPTIMIZATION .FALSE.
         BASIC_SPATIAL_OPTIMIZATION .TRUE.
-      &END DISTRIBUTION
+      &END
     &END QS
+    &LS_SCF
+      MAX_SCF    2
+      EPS_FILTER 1.0E-6
+      EPS_SCF    1.0E-6
+      MU         0.15
+      MIXING_FRACTION 0.45
+      PURIFICATION_METHOD TRS4
+      S_PRECONDITIONER MOLECULAR
+      MATRIX_CLUSTER_TYPE MOLECULAR
+      REPORT_ALL_SPARSITIES OFF
+      PERFORM_MU_SCAN OFF
+    &END
     &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 30
-    &END SCF
+      MAX_SCF    30
+      EPS_SCF    1.0E-7
+    &END
     &XC
       &XC_FUNCTIONAL PADE
       &END XC_FUNCTIONAL
     &END XC
   &END DFT
   &SUBSYS
+    &TOPOLOGY
+      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
+    &END
     &CELL
       ABC 9.8528 9.8528 9.8528
       MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
     &END CELL
     # 32 H2O (TIP5P,1bar,300K) a = 9.8528
     &COORD
-      O       2.280398       9.146539       5.088696 H2O
-      H       1.762019       9.820429       5.528454 H2O
-      H       3.095987       9.107088       5.588186 H2O
-      O       1.251703       2.406261       7.769908 H2O
-      H       0.554129       2.982634       8.082024 H2O
-      H       1.771257       2.954779       7.182181 H2O
-      O       1.596302       6.920128       0.656695 H2O
-      H       2.112148       6.126321       0.798136 H2O
-      H       1.776389       7.463264       1.424030 H2O
-      O       2.957518       3.771868       1.877387 H2O
-      H       3.754249       3.824017       1.349436 H2O
-      H       3.010580       4.524142       2.466878 H2O
-      O       0.228972       5.884026       6.532308 H2O
-      H       0.939475       5.243834       6.571945 H2O
-      H       0.515723       6.520548       5.877445 H2O
-      O       9.023431       6.119654       0.092451 H2O
-      H       9.852960       6.490366       0.393593 H2O
-      H       8.556008       6.860063      -0.294256 H2O
-      O       7.256289       8.493641       5.772041 H2O
-      H       7.886607       7.941321       6.234506 H2O
-      H       7.793855       9.141028       5.315813 H2O
-      O       5.090422       9.467016       0.743177 H2O
-      H       4.467366       9.971162       0.219851 H2O
-      H       5.758685      10.102795       0.998994 H2O
-      O       6.330888       7.363471       3.747750 H2O
-      H       6.652693       7.917443       3.036562 H2O
-      H       6.711966       7.743594       4.539279 H2O
-      O       7.763819       8.349367       9.279457 H2O
-      H       7.751955       8.745180      10.150905 H2O
-      H       7.829208       9.092212       8.679343 H2O
-      O       8.280798       3.837153       5.799282 H2O
-      H       8.312540       3.218330       6.528858 H2O
-      H       8.508855       4.680699       6.189990 H2O
-      O       8.878250       2.025797       1.664102 H2O
-      H       9.742249       1.704975       1.922581 H2O
-      H       8.799060       2.876412       2.095861 H2O
-      O       9.160372       0.285100       6.871004 H2O
-      H       9.505360       1.161677       6.701213 H2O
-      H       9.920117      -0.219794       7.161006 H2O
-      O       4.962043       4.134437       0.173376 H2O
-      H       4.749903       4.186003      -0.758595 H2O
-      H       5.248010       5.018415       0.403676 H2O
-      O       2.802896       8.690383       2.435952 H2O
-      H       3.576065       9.078451       2.026264 H2O
-      H       2.720238       9.146974       3.273164 H2O
-      O       9.123223       3.549232       8.876721 H2O
-      H       9.085561       4.493058       9.031660 H2O
-      H       9.215391       3.166305       9.749133 H2O
-      O       1.453702       1.402538       2.358278 H2O
-      H       1.999705       2.060411       1.927796 H2O
-      H       1.824184       0.564565       2.081195 H2O
-      O       6.536550       1.146790       7.609732 H2O
-      H       7.430334       0.849764       7.438978 H2O
-      H       6.576029       1.537017       8.482885 H2O
-      O       2.766709       0.881503       9.544263 H2O
-      H       2.415851       1.576460       8.987338 H2O
-      H       2.276957       0.099537       9.289499 H2O
-      O       0.856426       2.075964       5.010625 H2O
-      H       1.160987       1.818023       4.140602 H2O
-      H       0.350256       2.874437       4.860741 H2O
-      O       6.386036       1.918950       0.242690 H2O
-      H       5.768804       2.638450       0.375264 H2O
-      H       7.221823       2.257514       0.563730 H2O
-      O       2.733023       4.452756       5.850203 H2O
-      H       3.260797       5.243390       5.962382 H2O
-      H       3.347848       3.732214       5.988196 H2O
-      O       4.600039       9.254314       6.575944 H2O
-      H       5.328688       9.073059       5.982269 H2O
-      H       5.007063       9.672150       7.334875 H2O
-      O       3.665373       6.210561       3.158420 H2O
-      H       4.566850       6.413356       3.408312 H2O
-      H       3.273115       7.061666       2.963521 H2O
-      O       3.371648       6.925594       7.476036 H2O
-      H       3.878372       7.435003       6.843607 H2O
-      H       3.884673       6.966316       8.283117 H2O
-      O       5.287920       3.270653       6.155080 H2O
-      H       5.918240       3.116802       5.451335 H2O
-      H       5.355924       2.495093       6.711958 H2O
-      O       5.225237       6.959594       9.582991 H2O
-      H       5.071858       7.687254      10.185667 H2O
-      H       6.106394       7.112302       9.241707 H2O
-      O       0.846293       5.595877       3.820630 H2O
-      H       1.637363       5.184910       4.169264 H2O
-      H       0.427645       4.908936       3.301903 H2O
-      O       9.785620       8.164617       3.657879 H2O
-      H       9.971698       7.227076       3.709104 H2O
-      H      10.647901       8.579244       3.629806 H2O
-      O       8.509982       4.430362       2.679946 H2O
-      H       8.046808       5.126383       2.213838 H2O
-      H       7.995317       4.290074       3.474723 H2O
-      O       1.337625       8.580920       8.272484 H2O
-      H       1.872601       7.864672       7.930401 H2O
-      H       0.837635       8.186808       8.987268 H2O
-      O       8.054437       9.221335       1.991376 H2O
-      H       8.314696      10.115534       2.212519 H2O
-      H       8.687134       8.667252       2.448452 H2O
+   O       2.280398       9.146539       5.088696 H2O
+   H       1.762019       9.820429       5.528454 H2O
+   H       3.095987       9.107088       5.588186 H2O
+   O       1.251703       2.406261       7.769908 H2O
+   H       0.554129       2.982634       8.082024 H2O
+   H       1.771257       2.954779       7.182181 H2O
+   O       1.596302       6.920128       0.656695 H2O
+   H       2.112148       6.126321       0.798136 H2O
+   H       1.776389       7.463264       1.424030 H2O
+   O       2.957518       3.771868       1.877387 H2O
+   H       3.754249       3.824017       1.349436 H2O
+   H       3.010580       4.524142       2.466878 H2O
+   O       0.228972       5.884026       6.532308 H2O
+   H       0.939475       5.243834       6.571945 H2O
+   H       0.515723       6.520548       5.877445 H2O
+   O       9.023431       6.119654       0.092451 H2O
+   H       9.852960       6.490366       0.393593 H2O
+   H       8.556008       6.860063      -0.294256 H2O
+   O       7.256289       8.493641       5.772041 H2O
+   H       7.886607       7.941321       6.234506 H2O
+   H       7.793855       9.141028       5.315813 H2O
+   O       5.090422       9.467016       0.743177 H2O
+   H       4.467366       9.971162       0.219851 H2O
+   H       5.758685      10.102795       0.998994 H2O
+   O       6.330888       7.363471       3.747750 H2O
+   H       6.652693       7.917443       3.036562 H2O
+   H       6.711966       7.743594       4.539279 H2O
+   O       7.763819       8.349367       9.279457 H2O
+   H       7.751955       8.745180      10.150905 H2O
+   H       7.829208       9.092212       8.679343 H2O
+   O       8.280798       3.837153       5.799282 H2O
+   H       8.312540       3.218330       6.528858 H2O
+   H       8.508855       4.680699       6.189990 H2O
+   O       8.878250       2.025797       1.664102 H2O
+   H       9.742249       1.704975       1.922581 H2O
+   H       8.799060       2.876412       2.095861 H2O
+   O       9.160372       0.285100       6.871004 H2O
+   H       9.505360       1.161677       6.701213 H2O
+   H       9.920117      -0.219794       7.161006 H2O
+   O       4.962043       4.134437       0.173376 H2O
+   H       4.749903       4.186003      -0.758595 H2O
+   H       5.248010       5.018415       0.403676 H2O
+   O       2.802896       8.690383       2.435952 H2O
+   H       3.576065       9.078451       2.026264 H2O
+   H       2.720238       9.146974       3.273164 H2O
+   O       9.123223       3.549232       8.876721 H2O
+   H       9.085561       4.493058       9.031660 H2O
+   H       9.215391       3.166305       9.749133 H2O
+   O       1.453702       1.402538       2.358278 H2O
+   H       1.999705       2.060411       1.927796 H2O
+   H       1.824184       0.564565       2.081195 H2O
+   O       6.536550       1.146790       7.609732 H2O
+   H       7.430334       0.849764       7.438978 H2O
+   H       6.576029       1.537017       8.482885 H2O
+   O       2.766709       0.881503       9.544263 H2O
+   H       2.415851       1.576460       8.987338 H2O
+   H       2.276957       0.099537       9.289499 H2O
+   O       0.856426       2.075964       5.010625 H2O
+   H       1.160987       1.818023       4.140602 H2O
+   H       0.350256       2.874437       4.860741 H2O
+   O       6.386036       1.918950       0.242690 H2O
+   H       5.768804       2.638450       0.375264 H2O
+   H       7.221823       2.257514       0.563730 H2O
+   O       2.733023       4.452756       5.850203 H2O
+   H       3.260797       5.243390       5.962382 H2O
+   H       3.347848       3.732214       5.988196 H2O
+   O       4.600039       9.254314       6.575944 H2O
+   H       5.328688       9.073059       5.982269 H2O
+   H       5.007063       9.672150       7.334875 H2O
+   O       3.665373       6.210561       3.158420 H2O
+   H       4.566850       6.413356       3.408312 H2O
+   H       3.273115       7.061666       2.963521 H2O
+   O       3.371648       6.925594       7.476036 H2O
+   H       3.878372       7.435003       6.843607 H2O
+   H       3.884673       6.966316       8.283117 H2O
+   O       5.287920       3.270653       6.155080 H2O
+   H       5.918240       3.116802       5.451335 H2O
+   H       5.355924       2.495093       6.711958 H2O
+   O       5.225237       6.959594       9.582991 H2O
+   H       5.071858       7.687254      10.185667 H2O
+   H       6.106394       7.112302       9.241707 H2O
+   O       0.846293       5.595877       3.820630 H2O
+   H       1.637363       5.184910       4.169264 H2O
+   H       0.427645       4.908936       3.301903 H2O
+   O       9.785620       8.164617       3.657879 H2O
+   H       9.971698       7.227076       3.709104 H2O
+   H      10.647901       8.579244       3.629806 H2O
+   O       8.509982       4.430362       2.679946 H2O
+   H       8.046808       5.126383       2.213838 H2O
+   H       7.995317       4.290074       3.474723 H2O
+   O       1.337625       8.580920       8.272484 H2O
+   H       1.872601       7.864672       7.930401 H2O
+   H       0.837635       8.186808       8.987268 H2O
+   O       8.054437       9.221335       1.991376 H2O
+   H       8.314696      10.115534       2.212519 H2O
+   H       8.687134       8.667252       2.448452 H2O
     &END COORD
     &KIND H
       BASIS_SET DZVP-MOLOPT-SR-GTH
@@ -160,21 +163,17 @@
     &END KIND
     &PRINT
       &ATOMIC_COORDINATES OFF
-      &END ATOMIC_COORDINATES
+      &END
       &MOLECULES OFF
-      &END MOLECULES
-    &END PRINT
-    &TOPOLOGY
-      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
-    &END TOPOLOGY
+      &END
+    &END
   &END SUBSYS
 &END FORCE_EVAL
-
 &GLOBAL
-  EXTENDED_FFT_LENGTHS
-  PRINT_LEVEL MEDIUM
   PROJECT H2O
   RUN_TYPE ENERGY
-  ! TRACE
-  ! TRACE_MAX 10000
+  PRINT_LEVEL MEDIUM
+  EXTENDED_FFT_LENGTHS
+! TRACE
+! TRACE_MAX 10000
 &END GLOBAL

benchmarks/QS_DM_LS/H2O-dft-ls.NREP4.inp

@@ -6,149 +6,152 @@
   &DFT
     BASIS_SET_FILE_NAME BASIS_MOLOPT
     POTENTIAL_FILE_NAME POTENTIAL
-    &LS_SCF
-      EPS_FILTER 1.0E-6
-      EPS_SCF 1.0E-6
-      MATRIX_CLUSTER_TYPE MOLECULAR
-      MAX_SCF 2
-      MIXING_FRACTION 0.45
-      MU 0.15
-      PERFORM_MU_SCAN OFF
-      PURIFICATION_METHOD TRS4
-      REPORT_ALL_SPARSITIES OFF
-      S_PRECONDITIONER MOLECULAR
-    &END LS_SCF
+    &PRINT
+     &MULLIKEN OFF
+     &END MULLIKEN
+    &END PRINT
     &MGRID
       CUTOFF 300
-      SKIP_LOAD_BALANCE_DISTRIBUTED
       &RS_GRID
-        MAX_DISTRIBUTED_LEVEL 5
-      &END RS_GRID
+         MAX_DISTRIBUTED_LEVEL 5
+      &END
+      SKIP_LOAD_BALANCE_DISTRIBUTED
     &END MGRID
-    &PRINT
-      &MULLIKEN OFF
-      &END MULLIKEN
-    &END PRINT
     &QS
       EPS_DEFAULT 1.0E-10
       LS_SCF
       &DISTRIBUTION
         BASIC_OPTIMIZATION .FALSE.
         BASIC_SPATIAL_OPTIMIZATION .TRUE.
-      &END DISTRIBUTION
+      &END
     &END QS
+    &LS_SCF
+      MAX_SCF    2
+      EPS_FILTER 1.0E-6
+      EPS_SCF    1.0E-6
+      MU         0.15
+      MIXING_FRACTION 0.45
+      PURIFICATION_METHOD TRS4
+      S_PRECONDITIONER MOLECULAR
+      MATRIX_CLUSTER_TYPE MOLECULAR
+      REPORT_ALL_SPARSITIES OFF
+      PERFORM_MU_SCAN OFF
+    &END
     &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 30
-    &END SCF
+      MAX_SCF    30
+      EPS_SCF    1.0E-7
+    &END
     &XC
       &XC_FUNCTIONAL PADE
       &END XC_FUNCTIONAL
     &END XC
   &END DFT
   &SUBSYS
+    &TOPOLOGY
+      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
+    &END
     &CELL
       ABC 9.8528 9.8528 9.8528
       MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
     &END CELL
     # 32 H2O (TIP5P,1bar,300K) a = 9.8528
     &COORD
-      O       2.280398       9.146539       5.088696 H2O
-      H       1.762019       9.820429       5.528454 H2O
-      H       3.095987       9.107088       5.588186 H2O
-      O       1.251703       2.406261       7.769908 H2O
-      H       0.554129       2.982634       8.082024 H2O
-      H       1.771257       2.954779       7.182181 H2O
-      O       1.596302       6.920128       0.656695 H2O
-      H       2.112148       6.126321       0.798136 H2O
-      H       1.776389       7.463264       1.424030 H2O
-      O       2.957518       3.771868       1.877387 H2O
-      H       3.754249       3.824017       1.349436 H2O
-      H       3.010580       4.524142       2.466878 H2O
-      O       0.228972       5.884026       6.532308 H2O
-      H       0.939475       5.243834       6.571945 H2O
-      H       0.515723       6.520548       5.877445 H2O
-      O       9.023431       6.119654       0.092451 H2O
-      H       9.852960       6.490366       0.393593 H2O
-      H       8.556008       6.860063      -0.294256 H2O
-      O       7.256289       8.493641       5.772041 H2O
-      H       7.886607       7.941321       6.234506 H2O
-      H       7.793855       9.141028       5.315813 H2O
-      O       5.090422       9.467016       0.743177 H2O
-      H       4.467366       9.971162       0.219851 H2O
-      H       5.758685      10.102795       0.998994 H2O
-      O       6.330888       7.363471       3.747750 H2O
-      H       6.652693       7.917443       3.036562 H2O
-      H       6.711966       7.743594       4.539279 H2O
-      O       7.763819       8.349367       9.279457 H2O
-      H       7.751955       8.745180      10.150905 H2O
-      H       7.829208       9.092212       8.679343 H2O
-      O       8.280798       3.837153       5.799282 H2O
-      H       8.312540       3.218330       6.528858 H2O
-      H       8.508855       4.680699       6.189990 H2O
-      O       8.878250       2.025797       1.664102 H2O
-      H       9.742249       1.704975       1.922581 H2O
-      H       8.799060       2.876412       2.095861 H2O
-      O       9.160372       0.285100       6.871004 H2O
-      H       9.505360       1.161677       6.701213 H2O
-      H       9.920117      -0.219794       7.161006 H2O
-      O       4.962043       4.134437       0.173376 H2O
-      H       4.749903       4.186003      -0.758595 H2O
-      H       5.248010       5.018415       0.403676 H2O
-      O       2.802896       8.690383       2.435952 H2O
-      H       3.576065       9.078451       2.026264 H2O
-      H       2.720238       9.146974       3.273164 H2O
-      O       9.123223       3.549232       8.876721 H2O
-      H       9.085561       4.493058       9.031660 H2O
-      H       9.215391       3.166305       9.749133 H2O
-      O       1.453702       1.402538       2.358278 H2O
-      H       1.999705       2.060411       1.927796 H2O
-      H       1.824184       0.564565       2.081195 H2O
-      O       6.536550       1.146790       7.609732 H2O
-      H       7.430334       0.849764       7.438978 H2O
-      H       6.576029       1.537017       8.482885 H2O
-      O       2.766709       0.881503       9.544263 H2O
-      H       2.415851       1.576460       8.987338 H2O
-      H       2.276957       0.099537       9.289499 H2O
-      O       0.856426       2.075964       5.010625 H2O
-      H       1.160987       1.818023       4.140602 H2O
-      H       0.350256       2.874437       4.860741 H2O
-      O       6.386036       1.918950       0.242690 H2O
-      H       5.768804       2.638450       0.375264 H2O
-      H       7.221823       2.257514       0.563730 H2O
-      O       2.733023       4.452756       5.850203 H2O
-      H       3.260797       5.243390       5.962382 H2O
-      H       3.347848       3.732214       5.988196 H2O
-      O       4.600039       9.254314       6.575944 H2O
-      H       5.328688       9.073059       5.982269 H2O
-      H       5.007063       9.672150       7.334875 H2O
-      O       3.665373       6.210561       3.158420 H2O
-      H       4.566850       6.413356       3.408312 H2O
-      H       3.273115       7.061666       2.963521 H2O
-      O       3.371648       6.925594       7.476036 H2O
-      H       3.878372       7.435003       6.843607 H2O
-      H       3.884673       6.966316       8.283117 H2O
-      O       5.287920       3.270653       6.155080 H2O
-      H       5.918240       3.116802       5.451335 H2O
-      H       5.355924       2.495093       6.711958 H2O
-      O       5.225237       6.959594       9.582991 H2O
-      H       5.071858       7.687254      10.185667 H2O
-      H       6.106394       7.112302       9.241707 H2O
-      O       0.846293       5.595877       3.820630 H2O
-      H       1.637363       5.184910       4.169264 H2O
-      H       0.427645       4.908936       3.301903 H2O
-      O       9.785620       8.164617       3.657879 H2O
-      H       9.971698       7.227076       3.709104 H2O
-      H      10.647901       8.579244       3.629806 H2O
-      O       8.509982       4.430362       2.679946 H2O
-      H       8.046808       5.126383       2.213838 H2O
-      H       7.995317       4.290074       3.474723 H2O
-      O       1.337625       8.580920       8.272484 H2O
-      H       1.872601       7.864672       7.930401 H2O
-      H       0.837635       8.186808       8.987268 H2O
-      O       8.054437       9.221335       1.991376 H2O
-      H       8.314696      10.115534       2.212519 H2O
-      H       8.687134       8.667252       2.448452 H2O
+   O       2.280398       9.146539       5.088696 H2O
+   H       1.762019       9.820429       5.528454 H2O
+   H       3.095987       9.107088       5.588186 H2O
+   O       1.251703       2.406261       7.769908 H2O
+   H       0.554129       2.982634       8.082024 H2O
+   H       1.771257       2.954779       7.182181 H2O
+   O       1.596302       6.920128       0.656695 H2O
+   H       2.112148       6.126321       0.798136 H2O
+   H       1.776389       7.463264       1.424030 H2O
+   O       2.957518       3.771868       1.877387 H2O
+   H       3.754249       3.824017       1.349436 H2O
+   H       3.010580       4.524142       2.466878 H2O
+   O       0.228972       5.884026       6.532308 H2O
+   H       0.939475       5.243834       6.571945 H2O
+   H       0.515723       6.520548       5.877445 H2O
+   O       9.023431       6.119654       0.092451 H2O
+   H       9.852960       6.490366       0.393593 H2O
+   H       8.556008       6.860063      -0.294256 H2O
+   O       7.256289       8.493641       5.772041 H2O
+   H       7.886607       7.941321       6.234506 H2O
+   H       7.793855       9.141028       5.315813 H2O
+   O       5.090422       9.467016       0.743177 H2O
+   H       4.467366       9.971162       0.219851 H2O
+   H       5.758685      10.102795       0.998994 H2O
+   O       6.330888       7.363471       3.747750 H2O
+   H       6.652693       7.917443       3.036562 H2O
+   H       6.711966       7.743594       4.539279 H2O
+   O       7.763819       8.349367       9.279457 H2O
+   H       7.751955       8.745180      10.150905 H2O
+   H       7.829208       9.092212       8.679343 H2O
+   O       8.280798       3.837153       5.799282 H2O
+   H       8.312540       3.218330       6.528858 H2O
+   H       8.508855       4.680699       6.189990 H2O
+   O       8.878250       2.025797       1.664102 H2O
+   H       9.742249       1.704975       1.922581 H2O
+   H       8.799060       2.876412       2.095861 H2O
+   O       9.160372       0.285100       6.871004 H2O
+   H       9.505360       1.161677       6.701213 H2O
+   H       9.920117      -0.219794       7.161006 H2O
+   O       4.962043       4.134437       0.173376 H2O
+   H       4.749903       4.186003      -0.758595 H2O
+   H       5.248010       5.018415       0.403676 H2O
+   O       2.802896       8.690383       2.435952 H2O
+   H       3.576065       9.078451       2.026264 H2O
+   H       2.720238       9.146974       3.273164 H2O
+   O       9.123223       3.549232       8.876721 H2O
+   H       9.085561       4.493058       9.031660 H2O
+   H       9.215391       3.166305       9.749133 H2O
+   O       1.453702       1.402538       2.358278 H2O
+   H       1.999705       2.060411       1.927796 H2O
+   H       1.824184       0.564565       2.081195 H2O
+   O       6.536550       1.146790       7.609732 H2O
+   H       7.430334       0.849764       7.438978 H2O
+   H       6.576029       1.537017       8.482885 H2O
+   O       2.766709       0.881503       9.544263 H2O
+   H       2.415851       1.576460       8.987338 H2O
+   H       2.276957       0.099537       9.289499 H2O
+   O       0.856426       2.075964       5.010625 H2O
+   H       1.160987       1.818023       4.140602 H2O
+   H       0.350256       2.874437       4.860741 H2O
+   O       6.386036       1.918950       0.242690 H2O
+   H       5.768804       2.638450       0.375264 H2O
+   H       7.221823       2.257514       0.563730 H2O
+   O       2.733023       4.452756       5.850203 H2O
+   H       3.260797       5.243390       5.962382 H2O
+   H       3.347848       3.732214       5.988196 H2O
+   O       4.600039       9.254314       6.575944 H2O
+   H       5.328688       9.073059       5.982269 H2O
+   H       5.007063       9.672150       7.334875 H2O
+   O       3.665373       6.210561       3.158420 H2O
+   H       4.566850       6.413356       3.408312 H2O
+   H       3.273115       7.061666       2.963521 H2O
+   O       3.371648       6.925594       7.476036 H2O
+   H       3.878372       7.435003       6.843607 H2O
+   H       3.884673       6.966316       8.283117 H2O
+   O       5.287920       3.270653       6.155080 H2O
+   H       5.918240       3.116802       5.451335 H2O
+   H       5.355924       2.495093       6.711958 H2O
+   O       5.225237       6.959594       9.582991 H2O
+   H       5.071858       7.687254      10.185667 H2O
+   H       6.106394       7.112302       9.241707 H2O
+   O       0.846293       5.595877       3.820630 H2O
+   H       1.637363       5.184910       4.169264 H2O
+   H       0.427645       4.908936       3.301903 H2O
+   O       9.785620       8.164617       3.657879 H2O
+   H       9.971698       7.227076       3.709104 H2O
+   H      10.647901       8.579244       3.629806 H2O
+   O       8.509982       4.430362       2.679946 H2O
+   H       8.046808       5.126383       2.213838 H2O
+   H       7.995317       4.290074       3.474723 H2O
+   O       1.337625       8.580920       8.272484 H2O
+   H       1.872601       7.864672       7.930401 H2O
+   H       0.837635       8.186808       8.987268 H2O
+   O       8.054437       9.221335       1.991376 H2O
+   H       8.314696      10.115534       2.212519 H2O
+   H       8.687134       8.667252       2.448452 H2O
     &END COORD
     &KIND H
       BASIS_SET DZVP-MOLOPT-SR-GTH
@@ -160,21 +163,17 @@
     &END KIND
     &PRINT
       &ATOMIC_COORDINATES OFF
-      &END ATOMIC_COORDINATES
+      &END
       &MOLECULES OFF
-      &END MOLECULES
-    &END PRINT
-    &TOPOLOGY
-      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
-    &END TOPOLOGY
+      &END
+    &END
   &END SUBSYS
 &END FORCE_EVAL
-
 &GLOBAL
-  EXTENDED_FFT_LENGTHS
-  PRINT_LEVEL MEDIUM
   PROJECT H2O
   RUN_TYPE ENERGY
-  ! TRACE
-  ! TRACE_MAX 10000
+  PRINT_LEVEL MEDIUM
+  EXTENDED_FFT_LENGTHS
+! TRACE
+! TRACE_MAX 10000
 &END GLOBAL

benchmarks/QS_DM_LS/H2O-dft-ls.inp

@@ -6,149 +6,152 @@
   &DFT
     BASIS_SET_FILE_NAME BASIS_MOLOPT
     POTENTIAL_FILE_NAME POTENTIAL
-    &LS_SCF
-      EPS_FILTER 1.0E-6
-      EPS_SCF 1.0E-6
-      MATRIX_CLUSTER_TYPE MOLECULAR
-      MAX_SCF 2
-      MIXING_FRACTION 0.45
-      MU 0.15
-      PERFORM_MU_SCAN OFF
-      PURIFICATION_METHOD TRS4
-      REPORT_ALL_SPARSITIES OFF
-      S_PRECONDITIONER MOLECULAR
-    &END LS_SCF
+    &PRINT
+     &MULLIKEN OFF
+     &END MULLIKEN
+    &END PRINT
     &MGRID
       CUTOFF 300
-      SKIP_LOAD_BALANCE_DISTRIBUTED
       &RS_GRID
-        MAX_DISTRIBUTED_LEVEL 5
-      &END RS_GRID
+         MAX_DISTRIBUTED_LEVEL 5
+      &END
+      SKIP_LOAD_BALANCE_DISTRIBUTED
     &END MGRID
-    &PRINT
-      &MULLIKEN OFF
-      &END MULLIKEN
-    &END PRINT
     &QS
       EPS_DEFAULT 1.0E-10
       LS_SCF
       &DISTRIBUTION
         BASIC_OPTIMIZATION .FALSE.
         BASIC_SPATIAL_OPTIMIZATION .TRUE.
-      &END DISTRIBUTION
+      &END
     &END QS
+    &LS_SCF
+      MAX_SCF    2
+      EPS_FILTER 1.0E-6
+      EPS_SCF    1.0E-6
+      MU         0.15
+      MIXING_FRACTION 0.45
+      PURIFICATION_METHOD TRS4
+      S_PRECONDITIONER MOLECULAR
+      MATRIX_CLUSTER_TYPE MOLECULAR
+      REPORT_ALL_SPARSITIES OFF
+      PERFORM_MU_SCAN OFF
+    &END
     &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 30
-    &END SCF
+      MAX_SCF    30
+      EPS_SCF    1.0E-7
+    &END
     &XC
       &XC_FUNCTIONAL PADE
       &END XC_FUNCTIONAL
     &END XC
   &END DFT
   &SUBSYS
+    &TOPOLOGY
+      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
+    &END
     &CELL
       ABC 9.8528 9.8528 9.8528
       MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
     &END CELL
     # 32 H2O (TIP5P,1bar,300K) a = 9.8528
     &COORD
-      O       2.280398       9.146539       5.088696 H2O
-      H       1.762019       9.820429       5.528454 H2O
-      H       3.095987       9.107088       5.588186 H2O
-      O       1.251703       2.406261       7.769908 H2O
-      H       0.554129       2.982634       8.082024 H2O
-      H       1.771257       2.954779       7.182181 H2O
-      O       1.596302       6.920128       0.656695 H2O
-      H       2.112148       6.126321       0.798136 H2O
-      H       1.776389       7.463264       1.424030 H2O
-      O       2.957518       3.771868       1.877387 H2O
-      H       3.754249       3.824017       1.349436 H2O
-      H       3.010580       4.524142       2.466878 H2O
-      O       0.228972       5.884026       6.532308 H2O
-      H       0.939475       5.243834       6.571945 H2O
-      H       0.515723       6.520548       5.877445 H2O
-      O       9.023431       6.119654       0.092451 H2O
-      H       9.852960       6.490366       0.393593 H2O
-      H       8.556008       6.860063      -0.294256 H2O
-      O       7.256289       8.493641       5.772041 H2O
-      H       7.886607       7.941321       6.234506 H2O
-      H       7.793855       9.141028       5.315813 H2O
-      O       5.090422       9.467016       0.743177 H2O
-      H       4.467366       9.971162       0.219851 H2O
-      H       5.758685      10.102795       0.998994 H2O
-      O       6.330888       7.363471       3.747750 H2O
-      H       6.652693       7.917443       3.036562 H2O
-      H       6.711966       7.743594       4.539279 H2O
-      O       7.763819       8.349367       9.279457 H2O
-      H       7.751955       8.745180      10.150905 H2O
-      H       7.829208       9.092212       8.679343 H2O
-      O       8.280798       3.837153       5.799282 H2O
-      H       8.312540       3.218330       6.528858 H2O
-      H       8.508855       4.680699       6.189990 H2O
-      O       8.878250       2.025797       1.664102 H2O
-      H       9.742249       1.704975       1.922581 H2O
-      H       8.799060       2.876412       2.095861 H2O
-      O       9.160372       0.285100       6.871004 H2O
-      H       9.505360       1.161677       6.701213 H2O
-      H       9.920117      -0.219794       7.161006 H2O
-      O       4.962043       4.134437       0.173376 H2O
-      H       4.749903       4.186003      -0.758595 H2O
-      H       5.248010       5.018415       0.403676 H2O
-      O       2.802896       8.690383       2.435952 H2O
-      H       3.576065       9.078451       2.026264 H2O
-      H       2.720238       9.146974       3.273164 H2O
-      O       9.123223       3.549232       8.876721 H2O
-      H       9.085561       4.493058       9.031660 H2O
-      H       9.215391       3.166305       9.749133 H2O
-      O       1.453702       1.402538       2.358278 H2O
-      H       1.999705       2.060411       1.927796 H2O
-      H       1.824184       0.564565       2.081195 H2O
-      O       6.536550       1.146790       7.609732 H2O
-      H       7.430334       0.849764       7.438978 H2O
-      H       6.576029       1.537017       8.482885 H2O
-      O       2.766709       0.881503       9.544263 H2O
-      H       2.415851       1.576460       8.987338 H2O
-      H       2.276957       0.099537       9.289499 H2O
-      O       0.856426       2.075964       5.010625 H2O
-      H       1.160987       1.818023       4.140602 H2O
-      H       0.350256       2.874437       4.860741 H2O
-      O       6.386036       1.918950       0.242690 H2O
-      H       5.768804       2.638450       0.375264 H2O
-      H       7.221823       2.257514       0.563730 H2O
-      O       2.733023       4.452756       5.850203 H2O
-      H       3.260797       5.243390       5.962382 H2O
-      H       3.347848       3.732214       5.988196 H2O
-      O       4.600039       9.254314       6.575944 H2O
-      H       5.328688       9.073059       5.982269 H2O
-      H       5.007063       9.672150       7.334875 H2O
-      O       3.665373       6.210561       3.158420 H2O
-      H       4.566850       6.413356       3.408312 H2O
-      H       3.273115       7.061666       2.963521 H2O
-      O       3.371648       6.925594       7.476036 H2O
-      H       3.878372       7.435003       6.843607 H2O
-      H       3.884673       6.966316       8.283117 H2O
-      O       5.287920       3.270653       6.155080 H2O
-      H       5.918240       3.116802       5.451335 H2O
-      H       5.355924       2.495093       6.711958 H2O
-      O       5.225237       6.959594       9.582991 H2O
-      H       5.071858       7.687254      10.185667 H2O
-      H       6.106394       7.112302       9.241707 H2O
-      O       0.846293       5.595877       3.820630 H2O
-      H       1.637363       5.184910       4.169264 H2O
-      H       0.427645       4.908936       3.301903 H2O
-      O       9.785620       8.164617       3.657879 H2O
-      H       9.971698       7.227076       3.709104 H2O
-      H      10.647901       8.579244       3.629806 H2O
-      O       8.509982       4.430362       2.679946 H2O
-      H       8.046808       5.126383       2.213838 H2O
-      H       7.995317       4.290074       3.474723 H2O
-      O       1.337625       8.580920       8.272484 H2O
-      H       1.872601       7.864672       7.930401 H2O
-      H       0.837635       8.186808       8.987268 H2O
-      O       8.054437       9.221335       1.991376 H2O
-      H       8.314696      10.115534       2.212519 H2O
-      H       8.687134       8.667252       2.448452 H2O
+   O       2.280398       9.146539       5.088696 H2O
+   H       1.762019       9.820429       5.528454 H2O
+   H       3.095987       9.107088       5.588186 H2O
+   O       1.251703       2.406261       7.769908 H2O
+   H       0.554129       2.982634       8.082024 H2O
+   H       1.771257       2.954779       7.182181 H2O
+   O       1.596302       6.920128       0.656695 H2O
+   H       2.112148       6.126321       0.798136 H2O
+   H       1.776389       7.463264       1.424030 H2O
+   O       2.957518       3.771868       1.877387 H2O
+   H       3.754249       3.824017       1.349436 H2O
+   H       3.010580       4.524142       2.466878 H2O
+   O       0.228972       5.884026       6.532308 H2O
+   H       0.939475       5.243834       6.571945 H2O
+   H       0.515723       6.520548       5.877445 H2O
+   O       9.023431       6.119654       0.092451 H2O
+   H       9.852960       6.490366       0.393593 H2O
+   H       8.556008       6.860063      -0.294256 H2O
+   O       7.256289       8.493641       5.772041 H2O
+   H       7.886607       7.941321       6.234506 H2O
+   H       7.793855       9.141028       5.315813 H2O
+   O       5.090422       9.467016       0.743177 H2O
+   H       4.467366       9.971162       0.219851 H2O
+   H       5.758685      10.102795       0.998994 H2O
+   O       6.330888       7.363471       3.747750 H2O
+   H       6.652693       7.917443       3.036562 H2O
+   H       6.711966       7.743594       4.539279 H2O
+   O       7.763819       8.349367       9.279457 H2O
+   H       7.751955       8.745180      10.150905 H2O
+   H       7.829208       9.092212       8.679343 H2O
+   O       8.280798       3.837153       5.799282 H2O
+   H       8.312540       3.218330       6.528858 H2O
+   H       8.508855       4.680699       6.189990 H2O
+   O       8.878250       2.025797       1.664102 H2O
+   H       9.742249       1.704975       1.922581 H2O
+   H       8.799060       2.876412       2.095861 H2O
+   O       9.160372       0.285100       6.871004 H2O
+   H       9.505360       1.161677       6.701213 H2O
+   H       9.920117      -0.219794       7.161006 H2O
+   O       4.962043       4.134437       0.173376 H2O
+   H       4.749903       4.186003      -0.758595 H2O
+   H       5.248010       5.018415       0.403676 H2O
+   O       2.802896       8.690383       2.435952 H2O
+   H       3.576065       9.078451       2.026264 H2O
+   H       2.720238       9.146974       3.273164 H2O
+   O       9.123223       3.549232       8.876721 H2O
+   H       9.085561       4.493058       9.031660 H2O
+   H       9.215391       3.166305       9.749133 H2O
+   O       1.453702       1.402538       2.358278 H2O
+   H       1.999705       2.060411       1.927796 H2O
+   H       1.824184       0.564565       2.081195 H2O
+   O       6.536550       1.146790       7.609732 H2O
+   H       7.430334       0.849764       7.438978 H2O
+   H       6.576029       1.537017       8.482885 H2O
+   O       2.766709       0.881503       9.544263 H2O
+   H       2.415851       1.576460       8.987338 H2O
+   H       2.276957       0.099537       9.289499 H2O
+   O       0.856426       2.075964       5.010625 H2O
+   H       1.160987       1.818023       4.140602 H2O
+   H       0.350256       2.874437       4.860741 H2O
+   O       6.386036       1.918950       0.242690 H2O
+   H       5.768804       2.638450       0.375264 H2O
+   H       7.221823       2.257514       0.563730 H2O
+   O       2.733023       4.452756       5.850203 H2O
+   H       3.260797       5.243390       5.962382 H2O
+   H       3.347848       3.732214       5.988196 H2O
+   O       4.600039       9.254314       6.575944 H2O
+   H       5.328688       9.073059       5.982269 H2O
+   H       5.007063       9.672150       7.334875 H2O
+   O       3.665373       6.210561       3.158420 H2O
+   H       4.566850       6.413356       3.408312 H2O
+   H       3.273115       7.061666       2.963521 H2O
+   O       3.371648       6.925594       7.476036 H2O
+   H       3.878372       7.435003       6.843607 H2O
+   H       3.884673       6.966316       8.283117 H2O
+   O       5.287920       3.270653       6.155080 H2O
+   H       5.918240       3.116802       5.451335 H2O
+   H       5.355924       2.495093       6.711958 H2O
+   O       5.225237       6.959594       9.582991 H2O
+   H       5.071858       7.687254      10.185667 H2O
+   H       6.106394       7.112302       9.241707 H2O
+   O       0.846293       5.595877       3.820630 H2O
+   H       1.637363       5.184910       4.169264 H2O
+   H       0.427645       4.908936       3.301903 H2O
+   O       9.785620       8.164617       3.657879 H2O
+   H       9.971698       7.227076       3.709104 H2O
+   H      10.647901       8.579244       3.629806 H2O
+   O       8.509982       4.430362       2.679946 H2O
+   H       8.046808       5.126383       2.213838 H2O
+   H       7.995317       4.290074       3.474723 H2O
+   O       1.337625       8.580920       8.272484 H2O
+   H       1.872601       7.864672       7.930401 H2O
+   H       0.837635       8.186808       8.987268 H2O
+   O       8.054437       9.221335       1.991376 H2O
+   H       8.314696      10.115534       2.212519 H2O
+   H       8.687134       8.667252       2.448452 H2O
     &END COORD
     &KIND H
       BASIS_SET DZVP-MOLOPT-SR-GTH
@@ -160,21 +163,17 @@
     &END KIND
     &PRINT
       &ATOMIC_COORDINATES OFF
-      &END ATOMIC_COORDINATES
+      &END
       &MOLECULES OFF
-      &END MOLECULES
-    &END PRINT
-    &TOPOLOGY
-      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
-    &END TOPOLOGY
+      &END
+    &END
   &END SUBSYS
 &END FORCE_EVAL
-
 &GLOBAL
-  EXTENDED_FFT_LENGTHS
-  PRINT_LEVEL MEDIUM
   PROJECT H2O
   RUN_TYPE ENERGY
-  ! TRACE
-  ! TRACE_MAX 10000
+  PRINT_LEVEL MEDIUM
+  EXTENDED_FFT_LENGTHS
+! TRACE
+! TRACE_MAX 10000
 &END GLOBAL

benchmarks/QS_DM_LS/README.md

@@ -4,29 +4,33 @@
 
 This is a single-point energy calculation using linear-scaling DFT.
 
-For large systems the linear-scaling approach for solving Self-Consistent-Field equations will be
-much cheaper computationally than using standard DFT and allows scaling up to 1 million atoms for
-simple systems. The linear scaling cost results from the fact that the algorithm is based on an
-iteration on the density matrix. The cubically-scaling orthogonalisation step of standard Quickstep
-DFT using OT is avoided and the key operation is sparse matrix-matrix multiplications, which have a
-number of non-zero entries that scale linearly with system size. These are implemented efficiently
-in the DBCSR library.
+For large systems the linear-scaling approach for solving Self-Consistent-Field
+equations will be much cheaper computationally than using standard DFT and allows
+scaling up to 1 million atoms for simple systems. The linear scaling cost results
+from the fact that the algorithm is based on an iteration on the density matrix.
+The cubically-scaling orthogonalisation step of standard Quickstep DFT using OT
+is avoided and the key operation is sparse matrix-matrix multiplications, which
+have a number of non-zero entries that scale linearly with system size.
+These are implemented efficiently in the DBCSR library.
 
-The problem size can be tuned by the parameter `NREP` in the input file, whereby the number of atoms
-scales cubically with `NREP`.
+The problem size can be tuned by the parameter `NREP` in the input file, whereby
+the number of atoms scales cubically with `NREP`.
 
 ## Files Description
 
-- [H2O-dft-ls.inp](H2O-dft-ls.inp) (NREP=6): H20 density functional theory linear scaling consisting
-  of 20'736 atoms in a 59 cubic angstrom box (6'912 water molecules in total). An LDA functional is
-  used with a DZVP MOLOPT basis set and a 300 Ry cut-off.
-- [H2O-dft-ls.NREP4.inp](H2O-dft-ls.NREP4.inp): H20 density functional theory linear scaling
-  consisting of 6'144 atoms in a 39 cubic angstrom box (2'048 water molecules in total). An LDA
-  functional is used with a DZVP MOLOPT basis set and a 300 Ry cut-off.
-- [H2O-dft-ls.NREP2.inp](H2O-dft-ls.NREP2.inp): H20 density functional theory linear scaling
-  consisting of 6'144 atoms in a 39 cubic angstrom box (2'048 water molecules in total). An LDA
-  functional is used with a DZVP MOLOPT basis set and a 300 Ry cut-off (a smaller version of the
-  H2O-dft-ls benchmark, with NREP=2, meant to run on 1 node).
+- [H2O-dft-ls.inp](H2O-dft-ls.inp) (NREP=6): H20 density functional theory
+  linear scaling consisting of 20'736 atoms in a 59 cubic angstrom box (6'912
+  water molecules in total). An LDA functional is used with a DZVP MOLOPT basis
+  set and a 300 Ry cut-off.
+- [H2O-dft-ls.NREP4.inp](H2O-dft-ls.NREP4.inp): H20 density functional theory
+  linear scaling consisting of 6'144 atoms in a 39 cubic angstrom box (2'048
+  water molecules in total). An LDA functional is used with a DZVP MOLOPT basis
+  set and a 300 Ry cut-off.
+- [H2O-dft-ls.NREP2.inp](H2O-dft-ls.NREP2.inp): H20 density functional theory
+  linear scaling consisting of 6'144 atoms in a 39 cubic angstrom box (2'048
+  water molecules in total). An LDA functional is used with a DZVP MOLOPT basis
+  set and a 300 Ry cut-off (a smaller version of the H2O-dft-ls benchmark, with
+  NREP=2, meant to run on 1 node).
 - [TiO2.inp](TiO2.inp)
 - [amorph.inp](amorph.inp)
 
@@ -34,8 +38,8 @@ scales cubically with `NREP`.
 
 ### NREP=4
 
-The best configurations are shown below. Click the links under "Detailed Results" to see more
-detail.
+The best configurations are shown below.
+Click the links under "Detailed Results" to see more detail.
 
 | Machine Name | Architecture | Date       | SVN Revision | Fastest time (s) | Number of Cores | Number of Threads                  | Detailed Results                                                              |
 | ------------ | ------------ | ---------- | ------------ | ---------------- | --------------- | ---------------------------------- | ----------------------------------------------------------------------------- |
@@ -53,11 +57,13 @@ Following results were obtained in the following conditions:
 - Date: 15th November 2019
 - CP2K version: version 7.0 (Development Version, git:78cea8eeebb25e459941d8a28d987c9990d92676)
 - DBCSR version: v2.0.0-rc9 (git:15fdaba855385f12db7599a6e69b51a7a4ce8a9a)
-- CP2K flags: omp libint fftw3 libxc elpa parallel scalapack acc pw_cuda xsmm dbcsr_acc max_contr=4
+- CP2K flags: omp libint fftw3 libxc elpa parallel scalapack acc pw_cuda
+  xsmm dbcsr_acc max_contr=4
 - Machine: Piz Daint (GPU partition), CSCS
 - Slurm configuration: 2 MPI ranks per node, 12 OpenMP threads per MPI rank
-- The cell contents specify the runtime (`grep 'CP2K    ' output.out`) in seconds, while the cells
-  marked with an `X` crashed with out-of-memory errors, and the cells left empty weren't measured.
+- The cell contents specify the runtime (`grep 'CP2K    ' output.out`) in seconds,
+  while the cells marked with an `X` crashed with out-of-memory errors, and the
+  cells left empty weren't measured.
 
 | nodes / NREP | NREP=1 | NREP=2 | NREP=3 | NREP=4 | NREP=6 | NREP=8 | NREP=9 |
 | ------------ | ------ | ------ | ------ | ------ | ------ | ------ | ------ |

benchmarks/QS_DM_LS/TiO2.inp

@@ -1,52 +1,44 @@
-&GLOBAL
-  EXTENDED_FFT_LENGTHS
-  PRINT_LEVEL MEDIUM
-  PROJECT TIO2
-  RUN_TYPE ENERGY
-  ! TRACE
-  ! TRACE_MAX 1000
-&END GLOBAL
-
 &FORCE_EVAL
   METHOD QS
   &DFT
     BASIS_SET_FILE_NAME BASIS_MOLOPT
     POTENTIAL_FILE_NAME POTENTIAL
-    &LS_SCF
-      EPS_FILTER 1E-5
-      EPS_SCF 1.0E-5
-      MATRIX_CLUSTER_TYPE ATOMIC
-      MAX_SCF 1
-      MIXING_FRACTION 0.15
-      MU 0.15
-      PERFORM_MU_SCAN OFF
-      PURIFICATION_METHOD TRS4
-      REPORT_ALL_SPARSITIES OFF
-      S_PRECONDITIONER ATOMIC
-    &END LS_SCF
+    &PRINT
+     &MULLIKEN OFF
+     &END MULLIKEN
+    &END PRINT
     &MGRID
       CUTOFF 300
-      SKIP_LOAD_BALANCE_DISTRIBUTED
       &RS_GRID
-        MAX_DISTRIBUTED_LEVEL 5
-      &END RS_GRID
+         MAX_DISTRIBUTED_LEVEL 5
+      &END
+      SKIP_LOAD_BALANCE_DISTRIBUTED
     &END MGRID
-    &PRINT
-      &MULLIKEN OFF
-      &END MULLIKEN
-    &END PRINT
     &QS
       EPS_DEFAULT 1.0E-10
       LS_SCF
       &DISTRIBUTION
         BASIC_OPTIMIZATION .FALSE.
         BASIC_SPATIAL_OPTIMIZATION .TRUE.
-      &END DISTRIBUTION
+      &END
     &END QS
+    &LS_SCF
+      MAX_SCF    1
+      EPS_FILTER 1E-5
+      EPS_SCF    1.0E-5
+      MU         0.15
+      MIXING_FRACTION 0.15
+      S_PRECONDITIONER ATOMIC
+      MATRIX_CLUSTER_TYPE ATOMIC
+      PURIFICATION_METHOD TRS4
+      REPORT_ALL_SPARSITIES OFF
+      ! SINGLE_PRECISION_MATRICES .FALSE.
+      PERFORM_MU_SCAN OFF
+    &END
     &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 30
-    &END SCF
+      MAX_SCF    30
+      EPS_SCF    1.0E-7
+    &END
     &XC
       &XC_FUNCTIONAL PADE
       &END XC_FUNCTIONAL
@@ -57,7 +49,7 @@
       ABC 70 70 110
     &END CELL
     &COORD
-      @INCLUDE 'TiO2_larger.xyz'
+@INCLUDE 'TiO2_larger.xyz'
     &END COORD
     &KIND Ti
       BASIS_SET DZVP-MOLOPT-SR-GTH
@@ -69,9 +61,17 @@
     &END KIND
     &PRINT
       &ATOMIC_COORDINATES OFF
-      &END ATOMIC_COORDINATES
+      &END
       &MOLECULES OFF
-      &END MOLECULES
-    &END PRINT
+      &END
+    &END
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT TIO2
+  RUN_TYPE ENERGY
+  PRINT_LEVEL MEDIUM
+  EXTENDED_FFT_LENGTHS
+! TRACE
+! TRACE_MAX 1000
+&END GLOBAL

benchmarks/QS_DM_LS/amorph.inp

@@ -1,52 +1,43 @@
-&GLOBAL
-  EXTENDED_FFT_LENGTHS
-  PRINT_LEVEL MEDIUM
-  PROJECT amorph
-  RUN_TYPE ENERGY
-  ! TRACE
-  ! TRACE_MAX 1000
-&END GLOBAL
-
 &FORCE_EVAL
   METHOD QS
   &DFT
     BASIS_SET_FILE_NAME BASIS_MOLOPT
     POTENTIAL_FILE_NAME POTENTIAL
-    &LS_SCF
-      EPS_FILTER 1E-6
-      EPS_SCF 1.0E-6
-      MATRIX_CLUSTER_TYPE ATOMIC
-      MAX_SCF 2
-      MIXING_FRACTION 0.15
-      MU 0.15
-      PERFORM_MU_SCAN OFF
-      PURIFICATION_METHOD TRS4
-      REPORT_ALL_SPARSITIES OFF
-      S_PRECONDITIONER ATOMIC
-    &END LS_SCF
+    &PRINT
+     &MULLIKEN OFF
+     &END MULLIKEN
+    &END PRINT
     &MGRID
       CUTOFF 300
-      SKIP_LOAD_BALANCE_DISTRIBUTED
       &RS_GRID
-        MAX_DISTRIBUTED_LEVEL 5
-      &END RS_GRID
+         MAX_DISTRIBUTED_LEVEL 5
+      &END
+      SKIP_LOAD_BALANCE_DISTRIBUTED
     &END MGRID
-    &PRINT
-      &MULLIKEN OFF
-      &END MULLIKEN
-    &END PRINT
     &QS
       EPS_DEFAULT 1.0E-10
       LS_SCF
       &DISTRIBUTION
         BASIC_OPTIMIZATION .FALSE.
         BASIC_SPATIAL_OPTIMIZATION .TRUE.
-      &END DISTRIBUTION
+      &END
     &END QS
+    &LS_SCF
+      MAX_SCF    2
+      EPS_FILTER 1E-6
+      EPS_SCF    1.0E-6
+      MU         0.15
+      MIXING_FRACTION 0.15
+      S_PRECONDITIONER ATOMIC
+      MATRIX_CLUSTER_TYPE ATOMIC
+      REPORT_ALL_SPARSITIES OFF
+      PURIFICATION_METHOD TRS4
+      PERFORM_MU_SCAN OFF
+    &END
     &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 30
-    &END SCF
+      MAX_SCF    30
+      EPS_SCF    1.0E-7
+    &END
     &XC
       &XC_FUNCTIONAL PADE
       &END XC_FUNCTIONAL
@@ -57,7 +48,7 @@
       ABC 53.841801 53.841801 53.841801
     &END CELL
     &COORD
-      @INCLUDE 'amorph.xyz'
+@INCLUDE 'amorph.xyz'
     &END COORD
     &KIND Ti
       BASIS_SET DZVP-MOLOPT-SR-GTH
@@ -81,9 +72,17 @@
     &END KIND
     &PRINT
       &ATOMIC_COORDINATES OFF
-      &END ATOMIC_COORDINATES
+      &END
       &MOLECULES OFF
-      &END MOLECULES
-    &END PRINT
+      &END
+    &END
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT amorph
+  RUN_TYPE ENERGY
+  PRINT_LEVEL MEDIUM
+  EXTENDED_FFT_LENGTHS
+! TRACE
+! TRACE_MAX 1000
+&END GLOBAL

benchmarks/QS_LiH_HFX/README.md

@@ -4,33 +4,38 @@ Hybrid benchmark to test CP2K scaling up to 10000s of cores
 
 ## Description
 
-This is a single-point DFT energy calculation using Quickstep GAPW (Gaussian and Augmented
-Plane-Waves) with hybrid Hartree-Fock exchange. It consists of a 216 atom Lithium Hydride crystal
-with 432 electrons in a 12.3 cubic angstrom cell. These types of calculations are generally around
-one hundred times the computational cost of a standard local DFT calculation, although this can be
-reduced using the Auxiliary Density Matrix Method (ADMM). Using OpenMP is of particular benefit here
-as the HFX implementation requires a large amount of memory to store partial integrals. By using
-several threads, fewer MPI processes share the available memory on the node and thus enough memory
-is available to avoid recomputing any integrals on-the-fly, improving performance.
+This is a single-point DFT energy calculation using Quickstep GAPW (Gaussian and
+Augmented Plane-Waves) with hybrid Hartree-Fock exchange. It consists of a 216
+atom Lithium Hydride crystal with 432 electrons in a 12.3 cubic angstrom cell.
+These types of calculations are generally around one hundred times the
+computational cost of a standard local DFT calculation, although this can be
+reduced using the Auxiliary Density Matrix Method (ADMM). Using OpenMP is of
+particular benefit here as the HFX implementation requires a large amount of
+memory to store partial integrals. By using several threads, fewer MPI processes
+share the available memory on the node and thus enough memory is available to
+avoid recomputing any integrals on-the-fly, improving performance.
 
 ## Files description
 
-- [`input_bulk_B88_3.inp`](input_bulk_B88_3.inp): needed to generate an initial wfn (wave function)
-  file for the HFX runs (this should be run once before running the actual HFX benchmark, and is not
-  a part of the benchmark)
-- [`input_bulk_HFX_3.inp`](input_bulk_HFX_3.inp): the actual input file for the HFX benchmark
-- the additional files [`t_c_g.dat`](../../data/t_c_g.dat) and [`POTENTIAL`](../../data/POTENTIAL)
-  are needed, and can be found in the `cp2k/data/` directory.
+- [`input_bulk_B88_3.inp`](input_bulk_B88_3.inp): needed to generate an initial
+  wfn (wave function) file for the HFX runs (this should be run once before
+  running the actual HFX benchmark, and is not a part of the benchmark)
+- [`input_bulk_HFX_3.inp`](input_bulk_HFX_3.inp): the actual input file for the
+  HFX benchmark
+- the additional files [`t_c_g.dat`](../../data/t_c_g.dat) and
+  [`POTENTIAL`](../../data/POTENTIAL) are needed, and can be found in the
+  `cp2k/data/` directory.
 
 ## Benchmark Requirements
 
-To run these this benchmark, CP2K needs to be compiled with libint support (-D\_\_LIBINT), and it is
-advantageous to have a OMP/MPI hybrid code (cp2k.psmp).
+To run these this benchmark, CP2K needs to be compiled with libint support
+(-D\_\_LIBINT), and it is advantageous to have a OMP/MPI hybrid code (cp2k.psmp).
 
 ## How to Run the Benchmark
 
-1. as a preliminary step, not part of the benchmark: run `input_bulk_B88_3.inp` (5min. with 256x1
-   mpixomp tasks) and rename the resulting wavefunction file `LiH_bulk_3-RESTART.wfn` to `B88.wfn`
+1. as a preliminary step, not part of the benchmark: run `input_bulk_B88_3.inp`
+   (5min. with 256x1 mpixomp tasks) and rename the resulting wavefunction file
+   `LiH_bulk_3-RESTART.wfn` to `B88.wfn`
 
    ```shell
    cp LiH_bulk_3-RESTART.wfn B88.wfn
@@ -52,9 +57,10 @@ advantageous to have a OMP/MPI hybrid code (cp2k.psmp).
 
 ## Notes
 
-The amount of memory available per MPI process must be altered according to the number of MPI
-processes being used. If this is not done the benchmark will crash with an out of memory (OOM)
-error. The input file keyword `MAX_MEMORY` in `input_bulk_HFX_3.inp` needs to be changed as follows:
+The amount of memory available per MPI process must be altered according to the
+number of MPI processes being used. If this is not done the benchmark will crash
+with an out of memory (OOM) error. The input file keyword `MAX_MEMORY` in
+`input_bulk_HFX_3.inp` needs to be changed as follows:
 
 ```cp2k-input
 MAX_MEMORY 14000
@@ -66,9 +72,9 @@ should be changed to
 MAX_MEMORY new_value
 ```
 
-The new value of `MAX_MEMORY` is chosen by dividing the total amount of memory available on a node
-by the number of MPI processes being used per node. If a shorter runtime is desirable, the following
-line in `input_bulk_HFX_3.inp`:
+The new value of `MAX_MEMORY` is chosen by dividing the total amount of memory
+available on a node by the number of MPI processes being used per node.
+If a shorter runtime is desirable, the following line in `input_bulk_HFX_3.inp`:
 
 ```cp2k-input
 MAX_SCF 20
@@ -80,9 +86,10 @@ may be changed to
 MAX_SCF 1
 ```
 
-in order to reduce the maximum number of SCF cycles and hence the execution time. If the runtime or
-required memory needs to be reduced so the benchmark can run on a smaller number of nodes, the OPT1
-basis set can be used instead of the default OPT2. To this end, the line
+in order to reduce the maximum number of SCF cycles and hence the execution
+time. If the runtime or required memory needs to be reduced so the benchmark can
+run on a smaller number of nodes, the OPT1 basis set can be used instead of the
+default OPT2. To this end, the line
 
 ```cp2k-input
 BASIS_SET OPT2
@@ -98,8 +105,8 @@ BASIS_SET OPT1
 
 ### Best Configurations
 
-The best configurations are shown below. Click the links under "Detailed Results" to see more
-detail.
+The best configurations are shown below. Click the links under
+"Detailed Results" to see more detail.
 
 | Machine Name | Architecture |       Date | SVN Revision | Fastest time (s) | Number of cores |                  Number of threads |                                                        Detailed results |
 | -----------: | -----------: | ---------: | -----------: | ---------------: | --------------: | ---------------------------------: | ----------------------------------------------------------------------: |
@@ -110,21 +117,21 @@ detail.
 |       Cirrus |   SGI ICE XA | 24/11/2016 |        17566 |          483.676 |            2016 |         6 OMP threads per MPI task |       [cirrus-lih-hfx](https://www.cp2k.org/performance:cirrus-lih-hfx) |
 |       Noctua |   Cray CS500 | 25/09/2019 |      9f58d81 |          131.290 |           10240 |         4 OMP threads per MPI task |       [noctua-lih-hfx](https://www.cp2k.org/performance:noctua-lih-hfx) |
 
-(\*) Prior to r14945, a bug resulted in an underestimation of the number of ERIs which should be
-computed (by roughly 50% for this benchmark. Therefore these results cannot be compared directly
-with later ones.
+(\*) Prior to r14945, a bug resulted in an underestimation of the number of ERIs
+which should be computed (by roughly 50% for this benchmark. Therefore these
+results cannot be compared directly with later ones.
 
 ### 2009-04-15
 
-Running on ORNL's Cray XT5 (Jaguar) the following runtime has been obtained in a setup using 8 OMP
-threads per node (8 cores per node / 16 Gb per node).
+Running on ORNL's Cray XT5 (Jaguar) the following runtime has been obtained in a
+setup using 8 OMP threads per node (8 cores per node / 16 Gb per node).
 
-| Cores | Full CP2K[s] |  HFX[s] | local HFX[s] | Mem/node[Mb] |
-| ----: | -----------: | ------: | -----------: | -----------: |
-|  1024 |      6569.07 | 6488.24 |      6406.99 |     14845.00 |
-|  2048 |      1369.92 | 1314.86 |      1259.82 |     13468.00 |
-|  4096 |       722.24 |  670.18 |       631.11 |      7293.00 |
-|  8192 |       402.18 |  352.21 |       317.59 |      4306.00 |
-| 16384 |       274.41 |  213.88 |       172.88 |      2801.00 |
-| 32768 |       201.71 |  135.47 |        85.29 |      2046.00 |
-| 65536 |       255.97 |  117.33 |        41.43 |      1673.00 |
+| Cores | Full CP2K\[s\] | HFX\[s\] | local HFX\[s\] | Mem/node\[Mb\] |
+| ----: | -------------: | -------: | -------------: | -------------: |
+|  1024 |        6569.07 |  6488.24 |        6406.99 |       14845.00 |
+|  2048 |        1369.92 |  1314.86 |        1259.82 |       13468.00 |
+|  4096 |         722.24 |   670.18 |         631.11 |        7293.00 |
+|  8192 |         402.18 |   352.21 |         317.59 |        4306.00 |
+| 16384 |         274.41 |   213.88 |         172.88 |        2801.00 |
+| 32768 |         201.71 |   135.47 |          85.29 |        2046.00 |
+| 65536 |         255.97 |   117.33 |          41.43 |        1673.00 |

benchmarks/QS_LiH_HFX/input_bulk_B88_3.inp

@@ -1,268 +1,262 @@
-&GLOBAL
-  PRINT_LEVEL MEDIUM
-  PROJECT LiH_bulk_3
-  RUN_TYPE ENERGY
-&END GLOBAL
-
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
     BASIS_SET_FILE_NAME ./BASIS_OPT
     POTENTIAL_FILE_NAME ./POTENTIAL
+    &PRINT
+      &BASIS_MOLOPT_QUANTITIES
+      &END BASIS_MOLOPT_QUANTITIES
+    &END
     &MGRID
       CUTOFF 300
       REL_CUTOFF 50
     &END MGRID
-    &PRINT
-      &BASIS_MOLOPT_QUANTITIES
-      &END BASIS_MOLOPT_QUANTITIES
-    &END PRINT
     &QS
-      EPS_DEFAULT 1.0E-12
-      EPS_FILTER_MATRIX 0.0e0
-      EPS_PGF_ORB 1.0E-16
       METHOD GAPW
+      EPS_DEFAULT 1.0E-12
+      EPS_PGF_ORB 1.0E-16
+   EPS_FILTER_MATRIX 0.0e0
     &END QS
     &SCF
       EPS_SCF 1.0E-7
       MAX_SCF 10
       SCF_GUESS ATOMIC
       &OT
-        PRECONDITIONER FULL_ALL
-      &END OT
+         PRECONDITIONER FULL_ALL
+      &END
       &OUTER_SCF
-        EPS_SCF 1.0E-7
-        MAX_SCF 10
-      &END OUTER_SCF
+         EPS_SCF 1.0E-7
+         MAX_SCF 10
+      &END
     &END SCF
     &XC
       &XC_FUNCTIONAL
         &BECKE88
-        &END BECKE88
+        &END
       &END XC_FUNCTIONAL
-    &END XC
+    &END
   &END DFT
   &SUBSYS
     &CELL
       ABC 12.252 12.252 12.252
     &END CELL
     &COORD
-      Li 0 0 0
-      Li 2.042 2.042 0
-      Li 2.042 0 2.042
-      Li 0 2.042 2.042
-      H 0 2.042 0
-      H 0 0 2.042
-      H 2.042 0 0
-      H 2.042 2.042 2.042
-      Li 0 0 4.084
-      Li 2.042 2.042 4.084
-      Li 2.042 0 6.126
-      Li 0 2.042 6.126
-      H 0 2.042 4.084
-      H 0 0 6.126
-      H 2.042 0 4.084
-      H 2.042 2.042 6.126
-      Li 0 0 8.168
-      Li 2.042 2.042 8.168
-      Li 2.042 0 10.21
-      Li 0 2.042 10.21
-      H 0 2.042 8.168
-      H 0 0 10.21
-      H 2.042 0 8.168
-      H 2.042 2.042 10.21
-      Li 0 4.084 0
-      Li 2.042 6.126 0
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-      H 2.042 6.126 2.042
-      Li 0 4.084 4.084
-      Li 2.042 6.126 4.084
-      Li 2.042 4.084 6.126
-      Li 0 6.126 6.126
-      H 0 6.126 4.084
-      H 0 4.084 6.126
-      H 2.042 4.084 4.084
-      H 2.042 6.126 6.126
-      Li 0 4.084 8.168
-      Li 2.042 6.126 8.168
-      Li 2.042 4.084 10.21
-      Li 0 6.126 10.21
-      H 0 6.126 8.168
-      H 0 4.084 10.21
-      H 2.042 4.084 8.168
-      H 2.042 6.126 10.21
-      Li 0 8.168 0
-      Li 2.042 10.21 0
-      Li 2.042 8.168 2.042
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-      H 0 10.21 0
-      H 0 8.168 2.042
-      H 2.042 8.168 0
-      H 2.042 10.21 2.042
-      Li 0 8.168 4.084
-      Li 2.042 10.21 4.084
-      Li 2.042 8.168 6.126
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-      H 0 10.21 4.084
-      H 0 8.168 6.126
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-      H 2.042 10.21 6.126
-      Li 0 8.168 8.168
-      Li 2.042 10.21 8.168
-      Li 2.042 8.168 10.21
-      Li 0 10.21 10.21
-      H 0 10.21 8.168
-      H 0 8.168 10.21
-      H 2.042 8.168 8.168
-      H 2.042 10.21 10.21
-      Li 4.084 0 0
-      Li 6.126 2.042 0
-      Li 6.126 0 2.042
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-      H 4.084 2.042 0
-      H 4.084 0 2.042
-      H 6.126 0 0
-      H 6.126 2.042 2.042
-      Li 4.084 0 4.084
-      Li 6.126 2.042 4.084
-      Li 6.126 0 6.126
-      Li 4.084 2.042 6.126
-      H 4.084 2.042 4.084
-      H 4.084 0 6.126
-      H 6.126 0 4.084
-      H 6.126 2.042 6.126
-      Li 4.084 0 8.168
-      Li 6.126 2.042 8.168
-      Li 6.126 0 10.21
-      Li 4.084 2.042 10.21
-      H 4.084 2.042 8.168
-      H 4.084 0 10.21
-      H 6.126 0 8.168
-      H 6.126 2.042 10.21
-      Li 4.084 4.084 0
-      Li 6.126 6.126 0
-      Li 6.126 4.084 2.042
-      Li 4.084 6.126 2.042
-      H 4.084 6.126 0
-      H 4.084 4.084 2.042
-      H 6.126 4.084 0
-      H 6.126 6.126 2.042
-      Li 4.084 4.084 4.084
-      Li 6.126 6.126 4.084
-      Li 6.126 4.084 6.126
-      Li 4.084 6.126 6.126
-      H 4.084 6.126 4.084
-      H 4.084 4.084 6.126
-      H 6.126 4.084 4.084
-      H 6.126 6.126 6.126
-      Li 4.084 4.084 8.168
-      Li 6.126 6.126 8.168
-      Li 6.126 4.084 10.21
-      Li 4.084 6.126 10.21
-      H 4.084 6.126 8.168
-      H 4.084 4.084 10.21
-      H 6.126 4.084 8.168
-      H 6.126 6.126 10.21
-      Li 4.084 8.168 0
-      Li 6.126 10.21 0
-      Li 6.126 8.168 2.042
-      Li 4.084 10.21 2.042
-      H 4.084 10.21 0
-      H 4.084 8.168 2.042
-      H 6.126 8.168 0
-      H 6.126 10.21 2.042
-      Li 4.084 8.168 4.084
-      Li 6.126 10.21 4.084
-      Li 6.126 8.168 6.126
-      Li 4.084 10.21 6.126
-      H 4.084 10.21 4.084
-      H 4.084 8.168 6.126
-      H 6.126 8.168 4.084
-      H 6.126 10.21 6.126
-      Li 4.084 8.168 8.168
-      Li 6.126 10.21 8.168
-      Li 6.126 8.168 10.21
-      Li 4.084 10.21 10.21
-      H 4.084 10.21 8.168
-      H 4.084 8.168 10.21
-      H 6.126 8.168 8.168
-      H 6.126 10.21 10.21
-      Li 8.168 0 0
-      Li 10.21 2.042 0
-      Li 10.21 0 2.042
-      Li 8.168 2.042 2.042
-      H 8.168 2.042 0
-      H 8.168 0 2.042
-      H 10.21 0 0
-      H 10.21 2.042 2.042
-      Li 8.168 0 4.084
-      Li 10.21 2.042 4.084
-      Li 10.21 0 6.126
-      Li 8.168 2.042 6.126
-      H 8.168 2.042 4.084
-      H 8.168 0 6.126
-      H 10.21 0 4.084
-      H 10.21 2.042 6.126
-      Li 8.168 0 8.168
-      Li 10.21 2.042 8.168
-      Li 10.21 0 10.21
-      Li 8.168 2.042 10.21
-      H 8.168 2.042 8.168
-      H 8.168 0 10.21
-      H 10.21 0 8.168
-      H 10.21 2.042 10.21
-      Li 8.168 4.084 0
-      Li 10.21 6.126 0
-      Li 10.21 4.084 2.042
-      Li 8.168 6.126 2.042
-      H 8.168 6.126 0
-      H 8.168 4.084 2.042
-      H 10.21 4.084 0
-      H 10.21 6.126 2.042
-      Li 8.168 4.084 4.084
-      Li 10.21 6.126 4.084
-      Li 10.21 4.084 6.126
-      Li 8.168 6.126 6.126
-      H 8.168 6.126 4.084
-      H 8.168 4.084 6.126
-      H 10.21 4.084 4.084
-      H 10.21 6.126 6.126
-      Li 8.168 4.084 8.168
-      Li 10.21 6.126 8.168
-      Li 10.21 4.084 10.21
-      Li 8.168 6.126 10.21
-      H 8.168 6.126 8.168
-      H 8.168 4.084 10.21
-      H 10.21 4.084 8.168
-      H 10.21 6.126 10.21
-      Li 8.168 8.168 0
-      Li 10.21 10.21 0
-      Li 10.21 8.168 2.042
-      Li 8.168 10.21 2.042
-      H 8.168 10.21 0
-      H 8.168 8.168 2.042
-      H 10.21 8.168 0
-      H 10.21 10.21 2.042
-      Li 8.168 8.168 4.084
-      Li 10.21 10.21 4.084
-      Li 10.21 8.168 6.126
-      Li 8.168 10.21 6.126
-      H 8.168 10.21 4.084
-      H 8.168 8.168 6.126
-      H 10.21 8.168 4.084
-      H 10.21 10.21 6.126
-      Li 8.168 8.168 8.168
-      Li 10.21 10.21 8.168
-      Li 10.21 8.168 10.21
-      Li 8.168 10.21 10.21
-      H 8.168 10.21 8.168
-      H 8.168 8.168 10.21
-      H 10.21 8.168 8.168
-      H 10.21 10.21 10.21
+Li 0 0 0
+Li 2.042 2.042 0
+Li 2.042 0 2.042
+Li 0 2.042 2.042
+H 0 2.042 0
+H 0 0 2.042
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+Li 2.042 2.042 4.084
+Li 2.042 0 6.126
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+H 0 2.042 4.084
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+H 2.042 2.042 6.126
+Li 0 0 8.168
+Li 2.042 2.042 8.168
+Li 2.042 0 10.21
+Li 0 2.042 10.21
+H 0 2.042 8.168
+H 0 0 10.21
+H 2.042 0 8.168
+H 2.042 2.042 10.21
+Li 0 4.084 0
+Li 2.042 6.126 0
+Li 2.042 4.084 2.042
+Li 0 6.126 2.042
+H 0 6.126 0
+H 0 4.084 2.042
+H 2.042 4.084 0
+H 2.042 6.126 2.042
+Li 0 4.084 4.084
+Li 2.042 6.126 4.084
+Li 2.042 4.084 6.126
+Li 0 6.126 6.126
+H 0 6.126 4.084
+H 0 4.084 6.126
+H 2.042 4.084 4.084
+H 2.042 6.126 6.126
+Li 0 4.084 8.168
+Li 2.042 6.126 8.168
+Li 2.042 4.084 10.21
+Li 0 6.126 10.21
+H 0 6.126 8.168
+H 0 4.084 10.21
+H 2.042 4.084 8.168
+H 2.042 6.126 10.21
+Li 0 8.168 0
+Li 2.042 10.21 0
+Li 2.042 8.168 2.042
+Li 0 10.21 2.042
+H 0 10.21 0
+H 0 8.168 2.042
+H 2.042 8.168 0
+H 2.042 10.21 2.042
+Li 0 8.168 4.084
+Li 2.042 10.21 4.084
+Li 2.042 8.168 6.126
+Li 0 10.21 6.126
+H 0 10.21 4.084
+H 0 8.168 6.126
+H 2.042 8.168 4.084
+H 2.042 10.21 6.126
+Li 0 8.168 8.168
+Li 2.042 10.21 8.168
+Li 2.042 8.168 10.21
+Li 0 10.21 10.21
+H 0 10.21 8.168
+H 0 8.168 10.21
+H 2.042 8.168 8.168
+H 2.042 10.21 10.21
+Li 4.084 0 0
+Li 6.126 2.042 0
+Li 6.126 0 2.042
+Li 4.084 2.042 2.042
+H 4.084 2.042 0
+H 4.084 0 2.042
+H 6.126 0 0
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+H 4.084 2.042 4.084
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+Li 4.084 4.084 4.084
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+Li 6.126 4.084 6.126
+Li 4.084 6.126 6.126
+H 4.084 6.126 4.084
+H 4.084 4.084 6.126
+H 6.126 4.084 4.084
+H 6.126 6.126 6.126
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+Li 6.126 6.126 8.168
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+H 4.084 6.126 8.168
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+H 6.126 6.126 10.21
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+H 6.126 8.168 0
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+H 4.084 8.168 6.126
+H 6.126 8.168 4.084
+H 6.126 10.21 6.126
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+Li 4.084 10.21 10.21
+H 4.084 10.21 8.168
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+H 6.126 8.168 8.168
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+Li 10.21 2.042 0
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+H 8.168 2.042 0
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+H 10.21 0 0
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+Li 8.168 2.042 6.126
+H 8.168 2.042 4.084
+H 8.168 0 6.126
+H 10.21 0 4.084
+H 10.21 2.042 6.126
+Li 8.168 0 8.168
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+Li 8.168 2.042 10.21
+H 8.168 2.042 8.168
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+Li 8.168 4.084 4.084
+Li 10.21 6.126 4.084
+Li 10.21 4.084 6.126
+Li 8.168 6.126 6.126
+H 8.168 6.126 4.084
+H 8.168 4.084 6.126
+H 10.21 4.084 4.084
+H 10.21 6.126 6.126
+Li 8.168 4.084 8.168
+Li 10.21 6.126 8.168
+Li 10.21 4.084 10.21
+Li 8.168 6.126 10.21
+H 8.168 6.126 8.168
+H 8.168 4.084 10.21
+H 10.21 4.084 8.168
+H 10.21 6.126 10.21
+Li 8.168 8.168 0
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+Li 8.168 10.21 2.042
+H 8.168 10.21 0
+H 8.168 8.168 2.042
+H 10.21 8.168 0
+H 10.21 10.21 2.042
+Li 8.168 8.168 4.084
+Li 10.21 10.21 4.084
+Li 10.21 8.168 6.126
+Li 8.168 10.21 6.126
+H 8.168 10.21 4.084
+H 8.168 8.168 6.126
+H 10.21 8.168 4.084
+H 10.21 10.21 6.126
+Li 8.168 8.168 8.168
+Li 10.21 10.21 8.168
+Li 10.21 8.168 10.21
+Li 8.168 10.21 10.21
+H 8.168 10.21 8.168
+H 8.168 8.168 10.21
+H 10.21 8.168 8.168
+H 10.21 10.21 10.21
     &END COORD
     &KIND H
       BASIS_SET OPT2
@@ -274,3 +268,8 @@
     &END KIND
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT     LiH_bulk_3
+  PRINT_LEVEL MEDIUM
+  RUN_TYPE ENERGY
+&END GLOBAL

benchmarks/QS_LiH_HFX/input_bulk_HFX_3.inp

@@ -1,18 +1,5 @@
-&GLOBAL
-  PRINT_LEVEL MEDIUM
-  PROJECT LiH_bulk_3
-  RUN_TYPE ENERGY
-&END GLOBAL
-
-&MOTION
-  &MD
-    STEPS 5
-    TEMPERATURE 300
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
 #CPQA DEPENDS input_bulk_B88_3.inp
+
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
@@ -24,265 +11,266 @@
       REL_CUTOFF 50
     &END MGRID
     &QS
-      EPS_DEFAULT 1.0E-12
-      EPS_FILTER_MATRIX 0.0e0
-      EPS_PGF_ORB 1.0E-16
       METHOD GAPW
+      EPS_DEFAULT 1.0E-12
+      EPS_PGF_ORB 1.0E-16
+   EPS_FILTER_MATRIX 0.0e0
     &END QS
     &SCF
       EPS_SCF 1.0E-6
       MAX_SCF 20
+      SCF_GUESS RESTART
       &OT
-        PRECONDITIONER FULL_ALL
-      &END OT
+         PRECONDITIONER FULL_ALL
+      &END
       &PRINT
         &RESTART OFF
-        &END RESTART
-      &END PRINT
+        &END
+      &END
     &END SCF
     &XC
+      &XC_FUNCTIONAL NONE
+      &END XC_FUNCTIONAL
       &HF
-        &INTERACTION_POTENTIAL
-          CUTOFF_RADIUS 6
-          POTENTIAL_TYPE TRUNCATED
-          T_C_G_DATA ./t_c_g.dat
-        &END INTERACTION_POTENTIAL
-        &MEMORY
-          EPS_STORAGE_SCALING 0.1
-          MAX_MEMORY 14000
-        &END MEMORY
         &SCREENING
           EPS_SCHWARZ 1.0E-9
           EPS_SCHWARZ_FORCES 1.0E-9
           SCREEN_ON_INITIAL_P T
           SCREEN_P_FORCES T
-        &END SCREENING
-      &END HF
-      &XC_FUNCTIONAL NONE
-      &END XC_FUNCTIONAL
+        &END
+        &INTERACTION_POTENTIAL
+          POTENTIAL_TYPE TRUNCATED
+          CUTOFF_RADIUS 6
+          T_C_G_DATA ./t_c_g.dat
+        &END
+        &MEMORY
+          MAX_MEMORY  14000
+          EPS_STORAGE_SCALING 0.1
+        &END
+      &END
     &END XC
   &END DFT
   &SUBSYS
     &CELL
-      ABC 12.252 12.252 12.252
+      ABC  12.252 12.252 12.252
     &END CELL
     &COORD
-      Li 0 0 0
-      Li 2.042 2.042 0
-      Li 2.042 0 2.042
-      Li 0 2.042 2.042
-      H 0 2.042 0
-      H 0 0 2.042
-      H 2.042 0 0
-      H 2.042 2.042 2.042
-      Li 0 0 4.084
-      Li 2.042 2.042 4.084
-      Li 2.042 0 6.126
-      Li 0 2.042 6.126
-      H 0 2.042 4.084
-      H 0 0 6.126
-      H 2.042 0 4.084
-      H 2.042 2.042 6.126
-      Li 0 0 8.168
-      Li 2.042 2.042 8.168
-      Li 2.042 0 10.21
-      Li 0 2.042 10.21
-      H 0 2.042 8.168
-      H 0 0 10.21
-      H 2.042 0 8.168
-      H 2.042 2.042 10.21
-      Li 0 4.084 0
-      Li 2.042 6.126 0
-      Li 2.042 4.084 2.042
-      Li 0 6.126 2.042
-      H 0 6.126 0
-      H 0 4.084 2.042
-      H 2.042 4.084 0
-      H 2.042 6.126 2.042
-      Li 0 4.084 4.084
-      Li 2.042 6.126 4.084
-      Li 2.042 4.084 6.126
-      Li 0 6.126 6.126
-      H 0 6.126 4.084
-      H 0 4.084 6.126
-      H 2.042 4.084 4.084
-      H 2.042 6.126 6.126
-      Li 0 4.084 8.168
-      Li 2.042 6.126 8.168
-      Li 2.042 4.084 10.21
-      Li 0 6.126 10.21
-      H 0 6.126 8.168
-      H 0 4.084 10.21
-      H 2.042 4.084 8.168
-      H 2.042 6.126 10.21
-      Li 0 8.168 0
-      Li 2.042 10.21 0
-      Li 2.042 8.168 2.042
-      Li 0 10.21 2.042
-      H 0 10.21 0
-      H 0 8.168 2.042
-      H 2.042 8.168 0
-      H 2.042 10.21 2.042
-      Li 0 8.168 4.084
-      Li 2.042 10.21 4.084
-      Li 2.042 8.168 6.126
-      Li 0 10.21 6.126
-      H 0 10.21 4.084
-      H 0 8.168 6.126
-      H 2.042 8.168 4.084
-      H 2.042 10.21 6.126
-      Li 0 8.168 8.168
-      Li 2.042 10.21 8.168
-      Li 2.042 8.168 10.21
-      Li 0 10.21 10.21
-      H 0 10.21 8.168
-      H 0 8.168 10.21
-      H 2.042 8.168 8.168
-      H 2.042 10.21 10.21
-      Li 4.084 0 0
-      Li 6.126 2.042 0
-      Li 6.126 0 2.042
-      Li 4.084 2.042 2.042
-      H 4.084 2.042 0
-      H 4.084 0 2.042
-      H 6.126 0 0
-      H 6.126 2.042 2.042
-      Li 4.084 0 4.084
-      Li 6.126 2.042 4.084
-      Li 6.126 0 6.126
-      Li 4.084 2.042 6.126
-      H 4.084 2.042 4.084
-      H 4.084 0 6.126
-      H 6.126 0 4.084
-      H 6.126 2.042 6.126
-      Li 4.084 0 8.168
-      Li 6.126 2.042 8.168
-      Li 6.126 0 10.21
-      Li 4.084 2.042 10.21
-      H 4.084 2.042 8.168
-      H 4.084 0 10.21
-      H 6.126 0 8.168
-      H 6.126 2.042 10.21
-      Li 4.084 4.084 0
-      Li 6.126 6.126 0
-      Li 6.126 4.084 2.042
-      Li 4.084 6.126 2.042
-      H 4.084 6.126 0
-      H 4.084 4.084 2.042
-      H 6.126 4.084 0
-      H 6.126 6.126 2.042
-      Li 4.084 4.084 4.084
-      Li 6.126 6.126 4.084
-      Li 6.126 4.084 6.126
-      Li 4.084 6.126 6.126
-      H 4.084 6.126 4.084
-      H 4.084 4.084 6.126
-      H 6.126 4.084 4.084
-      H 6.126 6.126 6.126
-      Li 4.084 4.084 8.168
-      Li 6.126 6.126 8.168
-      Li 6.126 4.084 10.21
-      Li 4.084 6.126 10.21
-      H 4.084 6.126 8.168
-      H 4.084 4.084 10.21
-      H 6.126 4.084 8.168
-      H 6.126 6.126 10.21
-      Li 4.084 8.168 0
-      Li 6.126 10.21 0
-      Li 6.126 8.168 2.042
-      Li 4.084 10.21 2.042
-      H 4.084 10.21 0
-      H 4.084 8.168 2.042
-      H 6.126 8.168 0
-      H 6.126 10.21 2.042
-      Li 4.084 8.168 4.084
-      Li 6.126 10.21 4.084
-      Li 6.126 8.168 6.126
-      Li 4.084 10.21 6.126
-      H 4.084 10.21 4.084
-      H 4.084 8.168 6.126
-      H 6.126 8.168 4.084
-      H 6.126 10.21 6.126
-      Li 4.084 8.168 8.168
-      Li 6.126 10.21 8.168
-      Li 6.126 8.168 10.21
-      Li 4.084 10.21 10.21
-      H 4.084 10.21 8.168
-      H 4.084 8.168 10.21
-      H 6.126 8.168 8.168
-      H 6.126 10.21 10.21
-      Li 8.168 0 0
-      Li 10.21 2.042 0
-      Li 10.21 0 2.042
-      Li 8.168 2.042 2.042
-      H 8.168 2.042 0
-      H 8.168 0 2.042
-      H 10.21 0 0
-      H 10.21 2.042 2.042
-      Li 8.168 0 4.084
-      Li 10.21 2.042 4.084
-      Li 10.21 0 6.126
-      Li 8.168 2.042 6.126
-      H 8.168 2.042 4.084
-      H 8.168 0 6.126
-      H 10.21 0 4.084
-      H 10.21 2.042 6.126
-      Li 8.168 0 8.168
-      Li 10.21 2.042 8.168
-      Li 10.21 0 10.21
-      Li 8.168 2.042 10.21
-      H 8.168 2.042 8.168
-      H 8.168 0 10.21
-      H 10.21 0 8.168
-      H 10.21 2.042 10.21
-      Li 8.168 4.084 0
-      Li 10.21 6.126 0
-      Li 10.21 4.084 2.042
-      Li 8.168 6.126 2.042
-      H 8.168 6.126 0
-      H 8.168 4.084 2.042
-      H 10.21 4.084 0
-      H 10.21 6.126 2.042
-      Li 8.168 4.084 4.084
-      Li 10.21 6.126 4.084
-      Li 10.21 4.084 6.126
-      Li 8.168 6.126 6.126
-      H 8.168 6.126 4.084
-      H 8.168 4.084 6.126
-      H 10.21 4.084 4.084
-      H 10.21 6.126 6.126
-      Li 8.168 4.084 8.168
-      Li 10.21 6.126 8.168
-      Li 10.21 4.084 10.21
-      Li 8.168 6.126 10.21
-      H 8.168 6.126 8.168
-      H 8.168 4.084 10.21
-      H 10.21 4.084 8.168
-      H 10.21 6.126 10.21
-      Li 8.168 8.168 0
-      Li 10.21 10.21 0
-      Li 10.21 8.168 2.042
-      Li 8.168 10.21 2.042
-      H 8.168 10.21 0
-      H 8.168 8.168 2.042
-      H 10.21 8.168 0
-      H 10.21 10.21 2.042
-      Li 8.168 8.168 4.084
-      Li 10.21 10.21 4.084
-      Li 10.21 8.168 6.126
-      Li 8.168 10.21 6.126
-      H 8.168 10.21 4.084
-      H 8.168 8.168 6.126
-      H 10.21 8.168 4.084
-      H 10.21 10.21 6.126
-      Li 8.168 8.168 8.168
-      Li 10.21 10.21 8.168
-      Li 10.21 8.168 10.21
-      Li 8.168 10.21 10.21
-      H 8.168 10.21 8.168
-      H 8.168 8.168 10.21
-      H 10.21 8.168 8.168
-      H 10.21 10.21 10.21
+Li 0 0 0
+Li 2.042 2.042 0
+Li 2.042 0 2.042
+Li 0 2.042 2.042
+H 0 2.042 0
+H 0 0 2.042
+H 2.042 0 0
+H 2.042 2.042 2.042
+Li 0 0 4.084
+Li 2.042 2.042 4.084
+Li 2.042 0 6.126
+Li 0 2.042 6.126
+H 0 2.042 4.084
+H 0 0 6.126
+H 2.042 0 4.084
+H 2.042 2.042 6.126
+Li 0 0 8.168
+Li 2.042 2.042 8.168
+Li 2.042 0 10.21
+Li 0 2.042 10.21
+H 0 2.042 8.168
+H 0 0 10.21
+H 2.042 0 8.168
+H 2.042 2.042 10.21
+Li 0 4.084 0
+Li 2.042 6.126 0
+Li 2.042 4.084 2.042
+Li 0 6.126 2.042
+H 0 6.126 0
+H 0 4.084 2.042
+H 2.042 4.084 0
+H 2.042 6.126 2.042
+Li 0 4.084 4.084
+Li 2.042 6.126 4.084
+Li 2.042 4.084 6.126
+Li 0 6.126 6.126
+H 0 6.126 4.084
+H 0 4.084 6.126
+H 2.042 4.084 4.084
+H 2.042 6.126 6.126
+Li 0 4.084 8.168
+Li 2.042 6.126 8.168
+Li 2.042 4.084 10.21
+Li 0 6.126 10.21
+H 0 6.126 8.168
+H 0 4.084 10.21
+H 2.042 4.084 8.168
+H 2.042 6.126 10.21
+Li 0 8.168 0
+Li 2.042 10.21 0
+Li 2.042 8.168 2.042
+Li 0 10.21 2.042
+H 0 10.21 0
+H 0 8.168 2.042
+H 2.042 8.168 0
+H 2.042 10.21 2.042
+Li 0 8.168 4.084
+Li 2.042 10.21 4.084
+Li 2.042 8.168 6.126
+Li 0 10.21 6.126
+H 0 10.21 4.084
+H 0 8.168 6.126
+H 2.042 8.168 4.084
+H 2.042 10.21 6.126
+Li 0 8.168 8.168
+Li 2.042 10.21 8.168
+Li 2.042 8.168 10.21
+Li 0 10.21 10.21
+H 0 10.21 8.168
+H 0 8.168 10.21
+H 2.042 8.168 8.168
+H 2.042 10.21 10.21
+Li 4.084 0 0
+Li 6.126 2.042 0
+Li 6.126 0 2.042
+Li 4.084 2.042 2.042
+H 4.084 2.042 0
+H 4.084 0 2.042
+H 6.126 0 0
+H 6.126 2.042 2.042
+Li 4.084 0 4.084
+Li 6.126 2.042 4.084
+Li 6.126 0 6.126
+Li 4.084 2.042 6.126
+H 4.084 2.042 4.084
+H 4.084 0 6.126
+H 6.126 0 4.084
+H 6.126 2.042 6.126
+Li 4.084 0 8.168
+Li 6.126 2.042 8.168
+Li 6.126 0 10.21
+Li 4.084 2.042 10.21
+H 4.084 2.042 8.168
+H 4.084 0 10.21
+H 6.126 0 8.168
+H 6.126 2.042 10.21
+Li 4.084 4.084 0
+Li 6.126 6.126 0
+Li 6.126 4.084 2.042
+Li 4.084 6.126 2.042
+H 4.084 6.126 0
+H 4.084 4.084 2.042
+H 6.126 4.084 0
+H 6.126 6.126 2.042
+Li 4.084 4.084 4.084
+Li 6.126 6.126 4.084
+Li 6.126 4.084 6.126
+Li 4.084 6.126 6.126
+H 4.084 6.126 4.084
+H 4.084 4.084 6.126
+H 6.126 4.084 4.084
+H 6.126 6.126 6.126
+Li 4.084 4.084 8.168
+Li 6.126 6.126 8.168
+Li 6.126 4.084 10.21
+Li 4.084 6.126 10.21
+H 4.084 6.126 8.168
+H 4.084 4.084 10.21
+H 6.126 4.084 8.168
+H 6.126 6.126 10.21
+Li 4.084 8.168 0
+Li 6.126 10.21 0
+Li 6.126 8.168 2.042
+Li 4.084 10.21 2.042
+H 4.084 10.21 0
+H 4.084 8.168 2.042
+H 6.126 8.168 0
+H 6.126 10.21 2.042
+Li 4.084 8.168 4.084
+Li 6.126 10.21 4.084
+Li 6.126 8.168 6.126
+Li 4.084 10.21 6.126
+H 4.084 10.21 4.084
+H 4.084 8.168 6.126
+H 6.126 8.168 4.084
+H 6.126 10.21 6.126
+Li 4.084 8.168 8.168
+Li 6.126 10.21 8.168
+Li 6.126 8.168 10.21
+Li 4.084 10.21 10.21
+H 4.084 10.21 8.168
+H 4.084 8.168 10.21
+H 6.126 8.168 8.168
+H 6.126 10.21 10.21
+Li 8.168 0 0
+Li 10.21 2.042 0
+Li 10.21 0 2.042
+Li 8.168 2.042 2.042
+H 8.168 2.042 0
+H 8.168 0 2.042
+H 10.21 0 0
+H 10.21 2.042 2.042
+Li 8.168 0 4.084
+Li 10.21 2.042 4.084
+Li 10.21 0 6.126
+Li 8.168 2.042 6.126
+H 8.168 2.042 4.084
+H 8.168 0 6.126
+H 10.21 0 4.084
+H 10.21 2.042 6.126
+Li 8.168 0 8.168
+Li 10.21 2.042 8.168
+Li 10.21 0 10.21
+Li 8.168 2.042 10.21
+H 8.168 2.042 8.168
+H 8.168 0 10.21
+H 10.21 0 8.168
+H 10.21 2.042 10.21
+Li 8.168 4.084 0
+Li 10.21 6.126 0
+Li 10.21 4.084 2.042
+Li 8.168 6.126 2.042
+H 8.168 6.126 0
+H 8.168 4.084 2.042
+H 10.21 4.084 0
+H 10.21 6.126 2.042
+Li 8.168 4.084 4.084
+Li 10.21 6.126 4.084
+Li 10.21 4.084 6.126
+Li 8.168 6.126 6.126
+H 8.168 6.126 4.084
+H 8.168 4.084 6.126
+H 10.21 4.084 4.084
+H 10.21 6.126 6.126
+Li 8.168 4.084 8.168
+Li 10.21 6.126 8.168
+Li 10.21 4.084 10.21
+Li 8.168 6.126 10.21
+H 8.168 6.126 8.168
+H 8.168 4.084 10.21
+H 10.21 4.084 8.168
+H 10.21 6.126 10.21
+Li 8.168 8.168 0
+Li 10.21 10.21 0
+Li 10.21 8.168 2.042
+Li 8.168 10.21 2.042
+H 8.168 10.21 0
+H 8.168 8.168 2.042
+H 10.21 8.168 0
+H 10.21 10.21 2.042
+Li 8.168 8.168 4.084
+Li 10.21 10.21 4.084
+Li 10.21 8.168 6.126
+Li 8.168 10.21 6.126
+H 8.168 10.21 4.084
+H 8.168 8.168 6.126
+H 10.21 8.168 4.084
+H 10.21 10.21 6.126
+Li 8.168 8.168 8.168
+Li 10.21 10.21 8.168
+Li 10.21 8.168 10.21
+Li 8.168 10.21 10.21
+H 8.168 10.21 8.168
+H 8.168 8.168 10.21
+H 10.21 8.168 8.168
+H 10.21 10.21 10.21
     &END COORD
     &KIND H
       BASIS_SET OPT2
@@ -294,3 +282,15 @@
     &END KIND
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT     LiH_bulk_3
+  PRINT_LEVEL MEDIUM
+  RUN_TYPE ENERGY
+&END GLOBAL
+&MOTION
+ &MD
+   TEMPERATURE 300
+   TIMESTEP 0.5
+   STEPS    5
+ &END
+&END

benchmarks/QS_diag/nm211_elpa_bench.inp

@@ -3,248 +3,268 @@
 @SET PROJECT nm211_elpa_bench
 @SET RESFILE nm211_elpa_first100i
 @SET XYZ ${INPDIR}/nm_211.xyz
+
 @SET RUN  ENERGY_FORCE
 @SET TIME  40000
+
 @SET RESTART 0
 @SET HESSIAN 0
 @SET PROPERTIES 0
 @SET GUESS RESTART
+
 @SET EPSSCF 1.E-7
 @SET FORCE  5.E-4
+
 @SET STM 0
 @SET WANNIER 0
 @SET PDOS 0
 @SET CUBE 0
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ELPA
-  PRINT_LEVEL LOW
-  PROJECT ${PROJECT}
-  RUN_TYPE ${RUN}
-  WALLTIME ${TIME}
-&END GLOBAL
 
+&GLOBAL
+  PROJECT ${PROJECT}
+  PRINT_LEVEL  LOW
+  RUN_TYPE ${RUN}
+  WALLTIME  ${TIME}
+  PREFERRED_DIAG_LIBRARY  ELPA
+&END GLOBAL
 &MOTION
-  &CONSTRAINT
-    &FIXED_ATOMS
-      LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
-      LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
-      LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
-      LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
-      LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
-      LIST 270 271 272 277 278 279 280 285 286 287 288
-    &END FIXED_ATOMS
-  &END CONSTRAINT
-  &GEO_OPT
-    MAX_FORCE ${FORCE}
-    MAX_ITER 300
-    OPTIMIZER BFGS
-    RMS_FORCE ${FORCE}
+
+
+ &GEO_OPT
     TYPE MINIMIZATION
+    OPTIMIZER BFGS
+    MAX_ITER 300
+    MAX_FORCE ${FORCE}
+    RMS_FORCE ${FORCE}
     &BFGS
-      #     TRUST_RADIUS 0.05
-      @IF ${HESSIAN} == 1
+#     TRUST_RADIUS 0.05
+@if ${HESSIAN} == 1
       RESTART_HESSIAN
       RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
-      @ENDIF
-    &END BFGS
-  &END GEO_OPT
+@endif
+    &END
+ &END GEO_OPT
+
   &PRINT
-    &RESTART
-      ADD_LAST NUMERIC
-      &EACH
-        MD 1
-      &END EACH
-    &END RESTART
-    &RESTART_HISTORY OFF
-    &END RESTART_HISTORY
     &TRAJECTORY
       &EACH
         MD 1
-      &END EACH
-    &END TRAJECTORY
-  &END PRINT
+      &END
+    &END
+    &RESTART
+      &EACH
+         MD 1
+      &END
+      ADD_LAST NUMERIC
+    &END
+    &RESTART_HISTORY OFF
+    &END
+  &END
+
+  &CONSTRAINT
+     &FIXED_ATOMS
+LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
+LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
+LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
+LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
+LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
+LIST 270 271 272 277 278 279 280 285 286 287 288
+     &END FIXED_ATOMS
+
+   &END CONSTRAINT
+
 &END MOTION
 
 &FORCE_EVAL
   METHOD QS
+  &PRINT
+    &FORCES
+      &EACH
+        QS_SCF 0
+      &END
+      FILENAME =${PROJECT}.forces
+      ADD_LAST NUMERIC
+    &END
+
+    &DISTRIBUTION
+    &END
+  &END
   &DFT
-    BASIS_SET_FILE_NAME BASIS_MOLOPT
-    POTENTIAL_FILE_NAME GTH_POTENTIALS
-    RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
+    BASIS_SET_FILE_NAME   BASIS_MOLOPT
+    POTENTIAL_FILE_NAME   GTH_POTENTIALS
+    RESTART_FILE_NAME  ${WRKDIR}/${RESFILE}-RESTART.wfn
     &MGRID
-      CUTOFF 500
       NGRIDS 5
+      CUTOFF 500
       REL_CUTOFF 50
     &END MGRID
     &QS
-      EXTRAPOLATION PS
-      EXTRAPOLATION_ORDER 4
       METHOD GPW
+      EXTRAPOLATION  PS
+      EXTRAPOLATION_ORDER  4
     &END QS
     &SCF
-      ADDED_MOS 700
-      CHOLESKY INVERSE_DBCSR
+      SCF_GUESS  ${GUESS}
       EPS_SCF ${EPSSCF}
       MAX_SCF 15
-      SCF_GUESS ${GUESS}
+      ADDED_MOS  700
+      CHOLESKY INVERSE_DBCSR
+ #     CHOLESKY INVERSE
+      &SMEAR  ON
+        METHOD FERMI_DIRAC
+        ELECTRONIC_TEMPERATURE [K] 300
+      &END SMEAR
       &DIAGONALIZATION
-        ALGORITHM STANDARD
-        EPS_ADAPT 0.01
+         ALGORITHM STANDARD
+         EPS_ADAPT 0.01
       &END DIAGONALIZATION
       &MIXING
-        ALPHA 0.2
-        BETA 1.5
-        METHOD BROYDEN_MIXING
-        NBROYDEN 8
-      &END MIXING
+          METHOD BROYDEN_MIXING
+          ALPHA   0.2
+          BETA    1.5
+          NBROYDEN  8
+      &END
       &PRINT
         &RESTART
-          ADD_LAST NUMERIC
           &EACH
-            QS_SCF 50
-          &END EACH
-        &END RESTART
-      &END PRINT
-      #     CHOLESKY INVERSE
-      &SMEAR ON
-        ELECTRONIC_TEMPERATURE [K] 300
-        METHOD FERMI_DIRAC
-      &END SMEAR
+              QS_SCF 50
+          &END
+          ADD_LAST NUMERIC
+        &END
+      &END
     &END SCF
     &XC
-      &VDW_POTENTIAL
-        POTENTIAL_TYPE NON_LOCAL
-        &NON_LOCAL
-          KERNEL_FILE_NAME rVV10_kernel_table.dat
-          TYPE RVV10
-          VERBOSE_OUTPUT
-        &END NON_LOCAL
-      &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
-        &END PBE
+        &END
       &END XC_FUNCTIONAL
       &XC_GRID
-        XC_DERIV NN50_SMOOTH
         XC_SMOOTH_RHO NN50
-      &END XC_GRID
+        XC_DERIV NN50_SMOOTH
+      &END
+      &VDW_POTENTIAL
+       POTENTIAL_TYPE NON_LOCAL
+        &NON_LOCAL
+          TYPE RVV10
+          VERBOSE_OUTPUT
+          KERNEL_FILE_NAME rVV10_kernel_table.dat
+        &END NON_LOCAL
+      &END VDW_POTENTIAL
     &END XC
-    @IF ${WANNIER} == 1
+
+@if ${WANNIER} == 1
     &LOCALIZE
-      EPS_LOCALIZATION 1.0E-4
-      EPS_OCCUPATION 1.E-4
-      MAX_ITER 6000
-      METHOD JACOBI
-      OUT_ITER_EACH 10
-      &PRINT
-        &LOC_RESTART
-        &END LOC_RESTART
-        &WANNIER_CENTERS
+     METHOD JACOBI
+     EPS_LOCALIZATION 1.0E-4
+     OUT_ITER_EACH 10
+     MAX_ITER 6000
+     EPS_OCCUPATION  1.E-4
+     &PRINT
+       &WANNIER_CENTERS
           IONS+CENTERS
-        &END WANNIER_CENTERS
-        &WANNIER_SPREADS
-        &END WANNIER_SPREADS
-      &END PRINT
-    &END LOCALIZE
-    @ENDIF
+       &END
+       &WANNIER_SPREADS
+       &END
+       &LOC_RESTART
+       &END
+     &END
+    &END
+@endif
+
+
     &PRINT
-      @IF ${CUBE} == 1
-      &MULLIKEN
-        FILENAME =${PROJECT}.mulliken
-      &END MULLIKEN
-      &TOT_DENSITY_CUBE
-        ADD_LAST NUMERIC
-        &EACH
+@if ${CUBE} == 1
+       &MULLIKEN
+          FILENAME =${PROJECT}.mulliken
+       &END
+       &tot_density_cube
+         &EACH
           QS_SCF 0
-        &END EACH
-      &END TOT_DENSITY_CUBE
-      &V_HARTREE_CUBE
-        FILENAME =${PROJECT}_espot.cube
-      &END V_HARTREE_CUBE
-      &ELF_CUBE
-        ADD_LAST NUMERIC
+         &END
+         ADD_LAST NUMERIC
+       &END
+       &V_HARTREE_CUBE
+         FILENAME =${PROJECT}_espot.cube
+       &END
+     &ELF_CUBE
         &EACH
-          QS_SCF 0
-        &END EACH
-      &END ELF_CUBE
-      @ENDIF
-      @IF ${STM} == 1
+         QS_SCF 0
+        &END
+        ADD_LAST NUMERIC
+      &END
+@endif
+@if ${STM} == 1
       &STM
-        BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
-      &END STM
-      @ENDIF
-      @IF ${PDOS} ==1
+        BIAS [eV] -2.0 -1.0 1.0 2.0
+      &END
+@endif
+
+@if ${PDOS} ==1
       &PDOS
-        COMPONENTS
         NLUMO 2500
-        # Ar under BN in Nhcp-Btop region;
-        # N close to Ar (wxa)
+        COMPONENTS
+# Ar under BN in Nhcp-Btop region;
+# N close to Ar (wxa)
         &LDOS
-          COMPONENTS
-          LIST 815 802 814
-        &END LDOS
-        # B close to Ar (wxa)
+           LIST 815 802 814
+           COMPONENTS
+        &END
+# B close to Ar (wxa)
         &LDOS
-          COMPONENTS
-          LIST 634 635 645
-        &END LDOS
-        # Rh close to Ar (wxa)
+           LIST 634 635  645
+           COMPONENTS
+        &END
+# Rh close to Ar (wxa)
         &LDOS
-          COMPONENTS
-          LIST 9 17 57
-        &END LDOS
+           LIST 9 17 57
+           COMPONENTS
+        &END
       &END PDOS
-      @ENDIF
-    &END PRINT
+@endif
+
+    &END
+
   &END DFT
-  &PRINT
-    &DISTRIBUTION
-    &END DISTRIBUTION
-    &FORCES
-      ADD_LAST NUMERIC
-      FILENAME =${PROJECT}.forces
-      &EACH
-        QS_SCF 0
-      &END EACH
-    &END FORCES
-  &END PRINT
   &SUBSYS
     &CELL
-      A 64.50562 0.00000 0.00000
-      B 16.12643 27.93182 0.00000
-      C 0.00000 0.00000 30.0
+ A    64.50562      0.00000      0.00000
+ B    16.12643     27.93182      0.00000
+ C     0.00000      0.00000      30.0
     &END CELL
+
+    &TOPOLOGY
+      COORD_FILE_NAME ${XYZ}
+      COORDINATE XYZ
+      CONNECTIVITY OFF
+    &END TOPOLOGY
     &KIND Rh
       BASIS_SET SZVP-MOLOPT-SR-GTH-q9
       POTENTIAL GTH-PBE-q9
     &END KIND
+
     &KIND B
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q3
-    &END KIND
+    &END
     &KIND N
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q5
-    &END KIND
+    &END
+
     &KIND Ar
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q8
     &END KIND
-    &TOPOLOGY
-      CONNECTIVITY OFF
-      COORDINATE XYZ
-      COORD_FILE_NAME ${XYZ}
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
 
-@IF ${RESTART} == 1
+@if ${RESTART} == 1
 &EXT_RESTART
-  RESTART_BAND T
-  RESTART_COUNTERS T
-  RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
-  RESTART_POS T
-&END EXT_RESTART
+   RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
+   RESTART_COUNTERS T
+   RESTART_POS T
+   RESTART_BAND T
+&END
+@endif
 
-@ENDIF

benchmarks/QS_diag/nm211_pbed3_bench.inp

@@ -3,15 +3,19 @@
 @SET PROJECT  nm211_pbed3_el_chd
 @SET RESFILE  nm211_pbed3_p
 @SET XYZ ${INPDIR}/nm211_pbed3_opt.xyz
+
 @SET RUN  ENERGY_FORCE
 @SET TIME  40000
+
 @SET RESTART 0
 @SET HESSIAN 0
 @SET PROPERTIES 0
 @SET GUESS ATOMIC
+
 @SET LSD  0
 @SET VV10  0
 @SET D3  1
+
 @SET MAXSCF  10
 @SET EPSSCF 1.E-7
 @SET FORCE  1.E-4
@@ -19,253 +23,271 @@
 @SET CUTOFF 500
 @SET NG 5
 @SET ADDED  1300
+
 @SET WANNIER 0
 @SET STM  0
 @SET CUBE  0
 @SET PDOS  0
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ELPA
-  PRINT_LEVEL LOW
-  PROJECT ${PROJECT}
-  RUN_TYPE ${RUN}
-  WALLTIME ${TIME}
-&END GLOBAL
 
+
+&GLOBAL
+  PROJECT ${PROJECT}
+  PRINT_LEVEL  LOW
+  RUN_TYPE ${RUN}
+  PREFERRED_DIAG_LIBRARY  ELPA
+  WALLTIME  ${TIME}
+&END GLOBAL
 &MOTION
-  &CONSTRAINT
-    &FIXED_ATOMS
-      LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
-      LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
-      LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
-      LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
-      LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
-      LIST 270 271 272 277 278 279 280 285 286 287 288
-    &END FIXED_ATOMS
-  &END CONSTRAINT
-  &GEO_OPT
-    MAX_FORCE ${FORCE}
-    MAX_ITER 300
-    OPTIMIZER BFGS
-    RMS_FORCE ${FORCE}
+
+
+ &GEO_OPT
     TYPE MINIMIZATION
+    OPTIMIZER BFGS
+    MAX_ITER 300
+    MAX_FORCE ${FORCE}
+    RMS_FORCE ${FORCE}
     &BFGS
-      #     TRUST_RADIUS 0.05
-      @IF ${HESSIAN} == 1
+#     TRUST_RADIUS 0.05
+@if ${HESSIAN} == 1
       RESTART_HESSIAN
       RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
-      @ENDIF
-    &END BFGS
-  &END GEO_OPT
+@endif
+    &END
+ &END GEO_OPT
+
   &PRINT
-    &RESTART
-      ADD_LAST NUMERIC
-      &EACH
-        MD 1
-      &END EACH
-    &END RESTART
-    &RESTART_HISTORY OFF
-    &END RESTART_HISTORY
     &TRAJECTORY
       &EACH
         MD 1
-      &END EACH
-    &END TRAJECTORY
-  &END PRINT
+      &END
+    &END
+    &RESTART
+      &EACH
+         MD 1
+      &END
+      ADD_LAST NUMERIC
+    &END
+    &RESTART_HISTORY OFF
+    &END
+  &END
+
+  &CONSTRAINT
+     &FIXED_ATOMS
+LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
+LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
+LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
+LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
+LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
+LIST 270 271 272 277 278 279 280 285 286 287 288
+     &END FIXED_ATOMS
+
+   &END CONSTRAINT
+
 &END MOTION
 
 &FORCE_EVAL
   METHOD QS
+  &PRINT
+    &FORCES OFF
+      &EACH
+        QS_SCF 0
+      &END
+      FILENAME =${PROJECT}.forces
+      ADD_LAST NUMERIC
+    &END
+
+    &DISTRIBUTION
+    &END
+  &END
   &DFT
-    BASIS_SET_FILE_NAME BASIS_MOLOPT
-    POTENTIAL_FILE_NAME GTH_POTENTIALS
-    RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
+    BASIS_SET_FILE_NAME   BASIS_MOLOPT
+    POTENTIAL_FILE_NAME   GTH_POTENTIALS
+    RESTART_FILE_NAME  ${WRKDIR}/${RESFILE}-RESTART.wfn
     &MGRID
-      CUTOFF ${CUTOFF}
       NGRIDS ${NG}
+      CUTOFF ${CUTOFF}
       REL_CUTOFF ${RELCUTOFF}
     &END MGRID
     &QS
-      EXTRAPOLATION PS
-      EXTRAPOLATION_ORDER 4
       METHOD GPW
+      EXTRAPOLATION  PS
+      EXTRAPOLATION_ORDER  4
     &END QS
     &SCF
-      ADDED_MOS ${ADDED}
-      CHOLESKY INVERSE_DBCSR
+      SCF_GUESS  ${GUESS}
       EPS_SCF ${EPSSCF}
       MAX_SCF ${MAXSCF}
-      SCF_GUESS ${GUESS}
+      ADDED_MOS  ${ADDED}
+      CHOLESKY INVERSE_DBCSR
+      &SMEAR  ON
+        METHOD FERMI_DIRAC
+        ELECTRONIC_TEMPERATURE [K] 300
+      &END SMEAR
       &DIAGONALIZATION
-        ALGORITHM STANDARD
-        EPS_ADAPT 0.01
+         ALGORITHM STANDARD
+         EPS_ADAPT 0.01
       &END DIAGONALIZATION
       &MIXING
-        ALPHA 0.2
-        BETA 1.5
-        METHOD BROYDEN_MIXING
-        NBROYDEN 8
-      &END MIXING
+          METHOD BROYDEN_MIXING
+          ALPHA   0.2
+          BETA    1.5
+          NBROYDEN  8
+      &END
       &PRINT
         &RESTART
-          ADD_LAST NUMERIC
           &EACH
-            QS_SCF 50
-          &END EACH
-        &END RESTART
-      &END PRINT
-      &SMEAR ON
-        ELECTRONIC_TEMPERATURE [K] 300
-        METHOD FERMI_DIRAC
-      &END SMEAR
+              QS_SCF 50
+          &END
+          ADD_LAST NUMERIC
+        &END
+      &END
     &END SCF
     &XC
-      &VDW_POTENTIAL
-        @IF ${VV10} == 1
-        POTENTIAL_TYPE NON_LOCAL
-        &NON_LOCAL
-          KERNEL_FILE_NAME rVV10_kernel_table.dat
-          TYPE RVV10
-          VERBOSE_OUTPUT
-        &END NON_LOCAL
-        @ENDIF
-        @IF ${D3} == 1
-        POTENTIAL_TYPE PAIR_POTENTIAL
-        &PAIR_POTENTIAL
-          CALCULATE_C9_TERM .TRUE.
-          EPS_CN 1.0E-6
-          PARAMETER_FILE_NAME dftd3.dat
-          REFERENCE_C9_TERM .TRUE.
-          !          VERBOSE_OUTPUT .TRUE.
-          REFERENCE_FUNCTIONAL PBE
-          R_CUTOFF [angstrom] 16.
-          TYPE DFTD3
-        &END PAIR_POTENTIAL
-        @ENDIF
-      &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
-        &END PBE
+        &END
       &END XC_FUNCTIONAL
       &XC_GRID
-        XC_DERIV NN50_SMOOTH
         XC_SMOOTH_RHO NN50
-      &END XC_GRID
+        XC_DERIV NN50_SMOOTH
+      &END
+      &VDW_POTENTIAL
+@if ${VV10} == 1
+       POTENTIAL_TYPE NON_LOCAL
+        &NON_LOCAL
+          TYPE RVV10
+          VERBOSE_OUTPUT
+          KERNEL_FILE_NAME rVV10_kernel_table.dat
+        &END NON_LOCAL
+@endif
+@if ${D3} == 1
+       POTENTIAL_TYPE PAIR_POTENTIAL
+       &PAIR_POTENTIAL
+          TYPE DFTD3
+          CALCULATE_C9_TERM .TRUE.
+          REFERENCE_C9_TERM .TRUE.
+          PARAMETER_FILE_NAME dftd3.dat
+!          VERBOSE_OUTPUT .TRUE.
+          REFERENCE_FUNCTIONAL PBE
+          R_CUTOFF [angstrom] 16.
+          EPS_CN 1.0E-6
+       &END
+@endif
+      &END VDW_POTENTIAL
     &END XC
-    @IF ${WANNIER} == 1
+
+@if ${WANNIER} == 1
     &LOCALIZE
-      EPS_LOCALIZATION 1.0E-4
-      EPS_OCCUPATION 1.E-4
-      MAX_ITER 6000
-      METHOD JACOBI
-      OUT_ITER_EACH 10
-      &PRINT
-        &LOC_RESTART
-        &END LOC_RESTART
-        &WANNIER_CENTERS
+     METHOD JACOBI
+     EPS_LOCALIZATION 1.0E-4
+     OUT_ITER_EACH 10
+     MAX_ITER 6000
+     EPS_OCCUPATION  1.E-4
+     &PRINT
+       &WANNIER_CENTERS
           IONS+CENTERS
-        &END WANNIER_CENTERS
-        &WANNIER_SPREADS
-        &END WANNIER_SPREADS
-      &END PRINT
-    &END LOCALIZE
-    @ENDIF
+       &END
+       &WANNIER_SPREADS
+       &END
+       &LOC_RESTART
+       &END
+     &END
+    &END
+@endif
+
     &PRINT
-      @IF  ${CUBE} == 1
-      &MULLIKEN
-        FILENAME =${PROJECT}.mulliken
-      &END MULLIKEN
-      &TOT_DENSITY_CUBE
-        ADD_LAST NUMERIC
-        &EACH
+@if  ${CUBE} == 1
+       &MULLIKEN
+          FILENAME =${PROJECT}.mulliken
+       &END
+       &tot_density_cube
+         &EACH
           QS_SCF 0
-        &END EACH
-      &END TOT_DENSITY_CUBE
-      &V_HARTREE_CUBE
-        FILENAME =${PROJECT}_espot.cube
-      &END V_HARTREE_CUBE
-      &ELF_CUBE
-        ADD_LAST NUMERIC
+         &END
+         ADD_LAST NUMERIC
+       &END
+       &V_HARTREE_CUBE
+         FILENAME =${PROJECT}_espot.cube
+       &END
+     &ELF_CUBE
         &EACH
-          QS_SCF 0
-        &END EACH
-      &END ELF_CUBE
-      @ENDIF
-      @IF ${STM} == 1
+         QS_SCF 0
+        &END
+        ADD_LAST NUMERIC
+      &END
+@endif
+@if ${STM} == 1
       &STM
-        BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
-      &END STM
-      @ENDIF
-      @IF ${PDOS} ==1
+        BIAS [eV] -2.0 -1.0 1.0 2.0
+      &END
+@endif
+
+@if ${PDOS} ==1
       &PDOS
-        COMPONENTS
         NLUMO 2500
-        # Rh pore, under N pore, 74 atoms
+        COMPONENTS
+# Rh pore, under N pore, 74 atoms
         &LDOS
-          COMPONENTS
-          LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
-          LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
-          LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
-          LIST 26 74 18 10 89 218 115 139 209 123 131
-        &END LDOS
-        # Rh wire, under B wire, 40 atoms
+           LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
+   LIST  106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
+   LIST   210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
+    LIST  26 74 18 10 89 218 115 139 209 123 131
+           COMPONENTS
+        &END
+
+# Rh wire, under B wire, 40 atoms
         &LDOS
-          COMPONENTS
-          LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
-          LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
-          LIST 275 282 283 284
-        &END LDOS
+    LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
+    LIST    172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
+     LIST  275 282 283 284
+           COMPONENTS
+        &END
       &END PDOS
-      @ENDIF
-    &END PRINT
+@endif
+
+   &END PRINT
+
+
   &END DFT
-  &PRINT
-    &DISTRIBUTION
-    &END DISTRIBUTION
-    &FORCES OFF
-      ADD_LAST NUMERIC
-      FILENAME =${PROJECT}.forces
-      &EACH
-        QS_SCF 0
-      &END EACH
-    &END FORCES
-  &END PRINT
   &SUBSYS
     &CELL
-      A 64.50562 0.00000 0.00000
-      B 16.12643 27.93182 0.00000
-      C 0.00000 0.00000 30.00000
+    A   64.50562      0.00000      0.00000
+     B  16.12643     27.93182      0.00000
+     C   0.00000      0.00000     30.00000
     &END CELL
+
+    &TOPOLOGY
+      COORD_FILE_NAME ${XYZ}
+      COORDINATE XYZ
+      CONNECTIVITY OFF
+    &END TOPOLOGY
     &KIND Rh
       BASIS_SET SZVP-MOLOPT-SR-GTH-q9
       POTENTIAL GTH-PBE-q9
     &END KIND
+
     &KIND B
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q3
-    &END KIND
+    &END
     &KIND N
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q5
-    &END KIND
+    &END
+
     &KIND Ar
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q8
     &END KIND
-    &TOPOLOGY
-      CONNECTIVITY OFF
-      COORDINATE XYZ
-      COORD_FILE_NAME ${XYZ}
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
 
-@IF ${RESTART} == 1
+@if ${RESTART} == 1
 &EXT_RESTART
-  RESTART_BAND T
-  RESTART_COUNTERS T
-  RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
-  RESTART_POS T
-&END EXT_RESTART
-
-@ENDIF
+   RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
+   RESTART_COUNTERS T
+   RESTART_POS T
+   RESTART_BAND T
+&END
+@endif

benchmarks/QS_diag/nm221_pbed3_bench.inp

@@ -3,15 +3,19 @@
 @SET PROJECT  nm221_pbed3_el_chd
 @SET RESFILE  nm221_pbed3_p
 @SET XYZ ${INPDIR}/nm221_pbed3_opt.xyz
+
 @SET RUN  ENERGY_FORCE
 @SET TIME  40000
+
 @SET RESTART 0
 @SET HESSIAN 0
 @SET PROPERTIES 0
 @SET GUESS ATOMIC
+
 @SET LSD  0
 @SET VV10  0
 @SET D3  1
+
 @SET MAXSCF  10
 @SET EPSSCF 1.E-7
 @SET FORCE  1.E-4
@@ -19,211 +23,224 @@
 @SET CUTOFF 500
 @SET NG 5
 @SET ADDED  2000
+
 @SET WANNIER 0
 @SET STM  0
 @SET CUBE  0
 @SET PDOS  0
+
+
 &GLOBAL
-  PREFERRED_DIAG_LIBRARY ELPA
-  PRINT_LEVEL LOW
   PROJECT ${PROJECT}
+  PRINT_LEVEL  LOW
   RUN_TYPE ${RUN}
-  WALLTIME ${TIME}
+  PREFERRED_DIAG_LIBRARY  ELPA
+  WALLTIME  ${TIME}
 &END GLOBAL
 
 &FORCE_EVAL
   METHOD QS
+  &PRINT
+    &FORCES OFF
+      &EACH
+        QS_SCF 0
+      &END
+      FILENAME =${PROJECT}.forces
+      ADD_LAST NUMERIC
+    &END
+
+    &DISTRIBUTION
+    &END
+  &END
   &DFT
-    BASIS_SET_FILE_NAME BASIS_MOLOPT
-    POTENTIAL_FILE_NAME GTH_POTENTIALS
-    RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
+    BASIS_SET_FILE_NAME   BASIS_MOLOPT
+    POTENTIAL_FILE_NAME   GTH_POTENTIALS
+    RESTART_FILE_NAME  ${WRKDIR}/${RESFILE}-RESTART.wfn
     &MGRID
-      CUTOFF ${CUTOFF}
       NGRIDS ${NG}
+      CUTOFF ${CUTOFF}
       REL_CUTOFF ${RELCUTOFF}
     &END MGRID
     &QS
-      EXTRAPOLATION PS
-      EXTRAPOLATION_ORDER 4
       METHOD GPW
+      EXTRAPOLATION  PS
+      EXTRAPOLATION_ORDER  4
     &END QS
     &SCF
-      ADDED_MOS ${ADDED}
-      CHOLESKY INVERSE_DBCSR
+      SCF_GUESS  ${GUESS}
       EPS_SCF ${EPSSCF}
       MAX_SCF ${MAXSCF}
-      SCF_GUESS ${GUESS}
+      ADDED_MOS  ${ADDED}
+      CHOLESKY INVERSE_DBCSR
+      &SMEAR  ON
+        METHOD FERMI_DIRAC
+        ELECTRONIC_TEMPERATURE [K] 300
+      &END SMEAR
       &DIAGONALIZATION
-        ALGORITHM STANDARD
-        EPS_ADAPT 0.01
+         ALGORITHM STANDARD
+         EPS_ADAPT 0.01
       &END DIAGONALIZATION
       &MIXING
-        ALPHA 0.2
-        BETA 1.5
-        METHOD BROYDEN_MIXING
-        NBROYDEN 8
-      &END MIXING
+          METHOD BROYDEN_MIXING
+          ALPHA   0.2
+          BETA    1.5
+          NBROYDEN  8
+      &END
       &PRINT
         &RESTART
-          ADD_LAST NUMERIC
           &EACH
-            QS_SCF 50
-          &END EACH
-        &END RESTART
-      &END PRINT
-      &SMEAR ON
-        ELECTRONIC_TEMPERATURE [K] 300
-        METHOD FERMI_DIRAC
-      &END SMEAR
+              QS_SCF 50
+          &END
+          ADD_LAST NUMERIC
+        &END
+      &END
     &END SCF
     &XC
-      &VDW_POTENTIAL
-        @IF ${VV10} == 1
-        POTENTIAL_TYPE NON_LOCAL
-        &NON_LOCAL
-          KERNEL_FILE_NAME rVV10_kernel_table.dat
-          TYPE RVV10
-          VERBOSE_OUTPUT
-        &END NON_LOCAL
-        @ENDIF
-        @IF ${D3} == 1
-        POTENTIAL_TYPE PAIR_POTENTIAL
-        &PAIR_POTENTIAL
-          CALCULATE_C9_TERM .TRUE.
-          EPS_CN 1.0E-6
-          PARAMETER_FILE_NAME dftd3.dat
-          REFERENCE_C9_TERM .TRUE.
-          !          VERBOSE_OUTPUT .TRUE.
-          REFERENCE_FUNCTIONAL PBE
-          R_CUTOFF [angstrom] 16.
-          TYPE DFTD3
-        &END PAIR_POTENTIAL
-        @ENDIF
-      &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
-        &END PBE
+        &END
       &END XC_FUNCTIONAL
       &XC_GRID
-        XC_DERIV NN50_SMOOTH
         XC_SMOOTH_RHO NN50
-      &END XC_GRID
+        XC_DERIV NN50_SMOOTH
+      &END
+      &VDW_POTENTIAL
+@if ${VV10} == 1
+       POTENTIAL_TYPE NON_LOCAL
+        &NON_LOCAL
+          TYPE RVV10
+          VERBOSE_OUTPUT
+          KERNEL_FILE_NAME rVV10_kernel_table.dat
+        &END NON_LOCAL
+@endif
+@if ${D3} == 1
+       POTENTIAL_TYPE PAIR_POTENTIAL
+       &PAIR_POTENTIAL
+          TYPE DFTD3
+          CALCULATE_C9_TERM .TRUE.
+          REFERENCE_C9_TERM .TRUE.
+          PARAMETER_FILE_NAME dftd3.dat
+!          VERBOSE_OUTPUT .TRUE.
+          REFERENCE_FUNCTIONAL PBE
+          R_CUTOFF [angstrom] 16.
+          EPS_CN 1.0E-6
+       &END
+@endif
+      &END VDW_POTENTIAL
     &END XC
-    @IF ${WANNIER} == 1
+
+@if ${WANNIER} == 1
     &LOCALIZE
-      EPS_LOCALIZATION 1.0E-4
-      EPS_OCCUPATION 1.E-4
-      MAX_ITER 6000
-      METHOD JACOBI
-      OUT_ITER_EACH 10
-      &PRINT
-        &LOC_RESTART
-        &END LOC_RESTART
-        &WANNIER_CENTERS
+     METHOD JACOBI
+     EPS_LOCALIZATION 1.0E-4
+     OUT_ITER_EACH 10
+     MAX_ITER 6000
+     EPS_OCCUPATION  1.E-4
+     &PRINT
+       &WANNIER_CENTERS
           IONS+CENTERS
-        &END WANNIER_CENTERS
-        &WANNIER_SPREADS
-        &END WANNIER_SPREADS
-      &END PRINT
-    &END LOCALIZE
-    @ENDIF
+       &END
+       &WANNIER_SPREADS
+       &END
+       &LOC_RESTART
+       &END
+     &END
+    &END
+@endif
+
     &PRINT
-      @IF  ${CUBE} == 1
-      &MULLIKEN
-        FILENAME =${PROJECT}.mulliken
-      &END MULLIKEN
-      &TOT_DENSITY_CUBE
-        ADD_LAST NUMERIC
-        &EACH
+@if  ${CUBE} == 1
+       &MULLIKEN
+          FILENAME =${PROJECT}.mulliken
+       &END
+       &tot_density_cube
+         &EACH
           QS_SCF 0
-        &END EACH
-      &END TOT_DENSITY_CUBE
-      &V_HARTREE_CUBE
-        FILENAME =${PROJECT}_espot.cube
-      &END V_HARTREE_CUBE
-      &ELF_CUBE
-        ADD_LAST NUMERIC
+         &END
+         ADD_LAST NUMERIC
+       &END
+       &V_HARTREE_CUBE
+         FILENAME =${PROJECT}_espot.cube
+       &END
+     &ELF_CUBE
         &EACH
-          QS_SCF 0
-        &END EACH
-      &END ELF_CUBE
-      @ENDIF
-      @IF ${STM} == 1
+         QS_SCF 0
+        &END
+        ADD_LAST NUMERIC
+      &END
+@endif
+@if ${STM} == 1
       &STM
-        BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
-      &END STM
-      @ENDIF
-      @IF ${PDOS} ==1
+        BIAS [eV] -2.0 -1.0 1.0 2.0
+      &END
+@endif
+
+@if ${PDOS} ==1
       &PDOS
-        COMPONENTS
         NLUMO 2500
-        # Rh pore, under N pore, 74 atoms
+        COMPONENTS
+# Rh pore, under N pore, 74 atoms
         &LDOS
-          COMPONENTS
-          LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
-          LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
-          LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
-          LIST 26 74 18 10 89 218 115 139 209 123 131
-        &END LDOS
-        # Rh wire, under B wire, 40 atoms
+           LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
+   LIST  106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
+   LIST   210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
+    LIST  26 74 18 10 89 218 115 139 209 123 131
+           COMPONENTS
+        &END
+
+# Rh wire, under B wire, 40 atoms
         &LDOS
-          COMPONENTS
-          LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
-          LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
-          LIST 275 282 283 284
-        &END LDOS
+    LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
+    LIST    172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
+     LIST  275 282 283 284
+           COMPONENTS
+        &END
       &END PDOS
-      @ENDIF
-    &END PRINT
+@endif
+
+   &END PRINT
+
+
   &END DFT
-  &PRINT
-    &DISTRIBUTION
-    &END DISTRIBUTION
-    &FORCES OFF
-      ADD_LAST NUMERIC
-      FILENAME =${PROJECT}.forces
-      &EACH
-        QS_SCF 0
-      &END EACH
-    &END FORCES
-  &END PRINT
   &SUBSYS
     &CELL
-      A 64.50562 0.00000 0.00000
-      B 32.25286 55.86364 0.00000
-      C 0.00000 0.00000 30.0
+ A    64.50562      0.00000      0.00000
+ B    32.25286     55.86364      0.00000
+ C     0.00000      0.00000      30.0
     &END CELL
+
+    &TOPOLOGY
+      COORD_FILE_NAME ${XYZ}
+      COORDINATE XYZ
+      CONNECTIVITY OFF
+    &END TOPOLOGY
     &KIND Rh
       BASIS_SET SZVP-MOLOPT-SR-GTH-q9
       POTENTIAL GTH-PBE-q9
     &END KIND
+
     &KIND B
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q3
-    &END KIND
+    &END
     &KIND N
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q5
-    &END KIND
+    &END
+
     &KIND Ar
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q8
     &END KIND
-    &TOPOLOGY
-      CONNECTIVITY OFF
-      COORDINATE XYZ
-      COORD_FILE_NAME ${XYZ}
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
 
-@IF ${RESTART} == 1
+@if ${RESTART} == 1
 &EXT_RESTART
-  RESTART_BAND T
-  RESTART_COUNTERS T
-  RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
-  RESTART_POS T
-&END EXT_RESTART
-
-@ENDIF
+   RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
+   RESTART_COUNTERS T
+   RESTART_POS T
+   RESTART_BAND T
+&END
+@endif

benchmarks/QS_diag/nm321_pbed3_bench.inp

@@ -3,15 +3,19 @@
 @SET PROJECT  nm321_pbed3_el_chd
 @SET RESFILE  nm321_pbed3_p
 @SET XYZ ${INPDIR}/nm321_pbed3_opt.xyz
+
 @SET RUN  ENERGY_FORCE
 @SET TIME  40000
+
 @SET RESTART 0
 @SET HESSIAN 0
 @SET PROPERTIES 0
 @SET GUESS ATOMIC
+
 @SET LSD  0
 @SET VV10  0
 @SET D3  1
+
 @SET MAXSCF  10
 @SET EPSSCF 1.E-7
 @SET FORCE  1.E-4
@@ -19,212 +23,225 @@
 @SET CUTOFF 500
 @SET NG 5
 @SET ADDED  2600
+
 @SET WANNIER 0
 @SET STM  0
 @SET CUBE  0
 @SET PDOS  0
+
+
 &GLOBAL
-  EXTENDED_FFT_LENGTHS T
-  PREFERRED_DIAG_LIBRARY ELPA
-  PRINT_LEVEL LOW
   PROJECT ${PROJECT}
+  PRINT_LEVEL  LOW
   RUN_TYPE ${RUN}
-  WALLTIME ${TIME}
+  PREFERRED_DIAG_LIBRARY  ELPA
+  EXTENDED_FFT_LENGTHS T
+  WALLTIME  ${TIME}
 &END GLOBAL
 
 &FORCE_EVAL
   METHOD QS
+  &PRINT
+    &FORCES OFF
+      &EACH
+        QS_SCF 0
+      &END
+      FILENAME =${PROJECT}.forces
+      ADD_LAST NUMERIC
+    &END
+
+    &DISTRIBUTION
+    &END
+  &END
   &DFT
-    BASIS_SET_FILE_NAME BASIS_MOLOPT
-    POTENTIAL_FILE_NAME GTH_POTENTIALS
-    RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
+    BASIS_SET_FILE_NAME   BASIS_MOLOPT
+    POTENTIAL_FILE_NAME   GTH_POTENTIALS
+    RESTART_FILE_NAME  ${WRKDIR}/${RESFILE}-RESTART.wfn
     &MGRID
-      CUTOFF ${CUTOFF}
       NGRIDS ${NG}
+      CUTOFF ${CUTOFF}
       REL_CUTOFF ${RELCUTOFF}
     &END MGRID
     &QS
-      EXTRAPOLATION PS
-      EXTRAPOLATION_ORDER 4
       METHOD GPW
+      EXTRAPOLATION  PS
+      EXTRAPOLATION_ORDER  4
     &END QS
     &SCF
-      ADDED_MOS ${ADDED}
-      CHOLESKY INVERSE_DBCSR
+      SCF_GUESS  ${GUESS}
       EPS_SCF ${EPSSCF}
       MAX_SCF ${MAXSCF}
-      SCF_GUESS ${GUESS}
+      ADDED_MOS  ${ADDED}
+      CHOLESKY INVERSE_DBCSR
+      &SMEAR  ON
+        METHOD FERMI_DIRAC
+        ELECTRONIC_TEMPERATURE [K] 300
+      &END SMEAR
       &DIAGONALIZATION
-        ALGORITHM STANDARD
-        EPS_ADAPT 0.01
+         ALGORITHM STANDARD
+         EPS_ADAPT 0.01
       &END DIAGONALIZATION
       &MIXING
-        ALPHA 0.2
-        BETA 1.5
-        METHOD BROYDEN_MIXING
-        NBROYDEN 8
-      &END MIXING
+          METHOD BROYDEN_MIXING
+          ALPHA   0.2
+          BETA    1.5
+          NBROYDEN  8
+      &END
       &PRINT
         &RESTART
-          ADD_LAST NUMERIC
           &EACH
-            QS_SCF 50
-          &END EACH
-        &END RESTART
-      &END PRINT
-      &SMEAR ON
-        ELECTRONIC_TEMPERATURE [K] 300
-        METHOD FERMI_DIRAC
-      &END SMEAR
+              QS_SCF 50
+          &END
+          ADD_LAST NUMERIC
+        &END
+      &END
     &END SCF
     &XC
-      &VDW_POTENTIAL
-        @IF ${VV10} == 1
-        POTENTIAL_TYPE NON_LOCAL
-        &NON_LOCAL
-          KERNEL_FILE_NAME rVV10_kernel_table.dat
-          TYPE RVV10
-          VERBOSE_OUTPUT
-        &END NON_LOCAL
-        @ENDIF
-        @IF ${D3} == 1
-        POTENTIAL_TYPE PAIR_POTENTIAL
-        &PAIR_POTENTIAL
-          CALCULATE_C9_TERM .TRUE.
-          EPS_CN 1.0E-6
-          PARAMETER_FILE_NAME dftd3.dat
-          REFERENCE_C9_TERM .TRUE.
-          !          VERBOSE_OUTPUT .TRUE.
-          REFERENCE_FUNCTIONAL PBE
-          R_CUTOFF [angstrom] 16.
-          TYPE DFTD3
-        &END PAIR_POTENTIAL
-        @ENDIF
-      &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
-        &END PBE
+        &END
       &END XC_FUNCTIONAL
       &XC_GRID
-        XC_DERIV NN50_SMOOTH
         XC_SMOOTH_RHO NN50
-      &END XC_GRID
+        XC_DERIV NN50_SMOOTH
+      &END
+      &VDW_POTENTIAL
+@if ${VV10} == 1
+       POTENTIAL_TYPE NON_LOCAL
+        &NON_LOCAL
+          TYPE RVV10
+          VERBOSE_OUTPUT
+          KERNEL_FILE_NAME rVV10_kernel_table.dat
+        &END NON_LOCAL
+@endif
+@if ${D3} == 1
+       POTENTIAL_TYPE PAIR_POTENTIAL
+       &PAIR_POTENTIAL
+          TYPE DFTD3
+          CALCULATE_C9_TERM .TRUE.
+          REFERENCE_C9_TERM .TRUE.
+          PARAMETER_FILE_NAME dftd3.dat
+!          VERBOSE_OUTPUT .TRUE.
+          REFERENCE_FUNCTIONAL PBE
+          R_CUTOFF [angstrom] 16.
+          EPS_CN 1.0E-6
+       &END
+@endif
+      &END VDW_POTENTIAL
     &END XC
-    @IF ${WANNIER} == 1
+
+@if ${WANNIER} == 1
     &LOCALIZE
-      EPS_LOCALIZATION 1.0E-4
-      EPS_OCCUPATION 1.E-4
-      MAX_ITER 6000
-      METHOD JACOBI
-      OUT_ITER_EACH 10
-      &PRINT
-        &LOC_RESTART
-        &END LOC_RESTART
-        &WANNIER_CENTERS
+     METHOD JACOBI
+     EPS_LOCALIZATION 1.0E-4
+     OUT_ITER_EACH 10
+     MAX_ITER 6000
+     EPS_OCCUPATION  1.E-4
+     &PRINT
+       &WANNIER_CENTERS
           IONS+CENTERS
-        &END WANNIER_CENTERS
-        &WANNIER_SPREADS
-        &END WANNIER_SPREADS
-      &END PRINT
-    &END LOCALIZE
-    @ENDIF
+       &END
+       &WANNIER_SPREADS
+       &END
+       &LOC_RESTART
+       &END
+     &END
+    &END
+@endif
+
     &PRINT
-      @IF  ${CUBE} == 1
-      &MULLIKEN
-        FILENAME =${PROJECT}.mulliken
-      &END MULLIKEN
-      &TOT_DENSITY_CUBE
-        ADD_LAST NUMERIC
-        &EACH
+@if  ${CUBE} == 1
+       &MULLIKEN
+          FILENAME =${PROJECT}.mulliken
+       &END
+       &tot_density_cube
+         &EACH
           QS_SCF 0
-        &END EACH
-      &END TOT_DENSITY_CUBE
-      &V_HARTREE_CUBE
-        FILENAME =${PROJECT}_espot.cube
-      &END V_HARTREE_CUBE
-      &ELF_CUBE
-        ADD_LAST NUMERIC
+         &END
+         ADD_LAST NUMERIC
+       &END
+       &V_HARTREE_CUBE
+         FILENAME =${PROJECT}_espot.cube
+       &END
+     &ELF_CUBE
         &EACH
-          QS_SCF 0
-        &END EACH
-      &END ELF_CUBE
-      @ENDIF
-      @IF ${STM} == 1
+         QS_SCF 0
+        &END
+        ADD_LAST NUMERIC
+      &END
+@endif
+@if ${STM} == 1
       &STM
-        BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
-      &END STM
-      @ENDIF
-      @IF ${PDOS} ==1
+        BIAS [eV] -2.0 -1.0 1.0 2.0
+      &END
+@endif
+
+@if ${PDOS} ==1
       &PDOS
-        COMPONENTS
         NLUMO 2500
-        # Rh pore, under N pore, 74 atoms
+        COMPONENTS
+# Rh pore, under N pore, 74 atoms
         &LDOS
-          COMPONENTS
-          LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
-          LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
-          LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
-          LIST 26 74 18 10 89 218 115 139 209 123 131
-        &END LDOS
-        # Rh wire, under B wire, 40 atoms
+           LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
+   LIST  106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
+   LIST   210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
+    LIST  26 74 18 10 89 218 115 139 209 123 131
+           COMPONENTS
+        &END
+
+# Rh wire, under B wire, 40 atoms
         &LDOS
-          COMPONENTS
-          LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
-          LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
-          LIST 275 282 283 284
-        &END LDOS
+    LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
+    LIST    172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
+     LIST  275 282 283 284
+           COMPONENTS
+        &END
       &END PDOS
-      @ENDIF
-    &END PRINT
+@endif
+
+   &END PRINT
+
+
   &END DFT
-  &PRINT
-    &DISTRIBUTION
-    &END DISTRIBUTION
-    &FORCES OFF
-      ADD_LAST NUMERIC
-      FILENAME =${PROJECT}.forces
-      &EACH
-        QS_SCF 0
-      &END EACH
-    &END FORCES
-  &END PRINT
   &SUBSYS
     &CELL
-      A 96.75844 0.00000 0.00000
-      B 32.25286 55.86364 0.00000
-      C 0.00000 0.00000 30.0
+ A    96.75844      0.00000      0.00000
+ B    32.25286     55.86364      0.00000
+ C     0.00000      0.00000      30.0
     &END CELL
+
+    &TOPOLOGY
+      COORD_FILE_NAME ${XYZ}
+      COORDINATE XYZ
+      CONNECTIVITY OFF
+    &END TOPOLOGY
     &KIND Rh
       BASIS_SET SZVP-MOLOPT-SR-GTH-q9
       POTENTIAL GTH-PBE-q9
     &END KIND
+
     &KIND B
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q3
-    &END KIND
+    &END
     &KIND N
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q5
-    &END KIND
+    &END
+
     &KIND Ar
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q8
     &END KIND
-    &TOPOLOGY
-      CONNECTIVITY OFF
-      COORDINATE XYZ
-      COORD_FILE_NAME ${XYZ}
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
 
-@IF ${RESTART} == 1
+@if ${RESTART} == 1
 &EXT_RESTART
-  RESTART_BAND T
-  RESTART_COUNTERS T
-  RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
-  RESTART_POS T
-&END EXT_RESTART
-
-@ENDIF
+   RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
+   RESTART_COUNTERS T
+   RESTART_POS T
+   RESTART_BAND T
+&END
+@endif

benchmarks/QS_diag/nm_pbed3_bench.inp

@@ -3,15 +3,19 @@
 @SET PROJECT  nm_pbed3_el_chd
 @SET RESFILE  nm_pbed3_p
 @SET XYZ ${INPDIR}/nm_pbed3_opt.xyz
+
 @SET RUN  ENERGY_FORCE
 @SET TIME  40000
+
 @SET RESTART 0
 @SET HESSIAN 0
 @SET PROPERTIES 0
 @SET GUESS ATOMIC
+
 @SET LSD  0
 @SET VV10  0
 @SET D3  1
+
 @SET MAXSCF  10
 @SET EPSSCF 1.E-7
 @SET FORCE  1.E-4
@@ -19,253 +23,271 @@
 @SET CUTOFF 500
 @SET NG 5
 @SET ADDED  700
+
 @SET WANNIER 0
 @SET STM  0
 @SET CUBE  0
 @SET PDOS  0
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ELPA
-  PRINT_LEVEL LOW
-  PROJECT ${PROJECT}
-  RUN_TYPE ${RUN}
-  WALLTIME ${TIME}
-&END GLOBAL
 
+
+&GLOBAL
+  PROJECT ${PROJECT}
+  PRINT_LEVEL  LOW
+  RUN_TYPE ${RUN}
+  PREFERRED_DIAG_LIBRARY  ELPA
+  WALLTIME  ${TIME}
+&END GLOBAL
 &MOTION
-  &CONSTRAINT
-    &FIXED_ATOMS
-      LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
-      LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
-      LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
-      LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
-      LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
-      LIST 270 271 272 277 278 279 280 285 286 287 288
-    &END FIXED_ATOMS
-  &END CONSTRAINT
-  &GEO_OPT
-    MAX_FORCE ${FORCE}
-    MAX_ITER 300
-    OPTIMIZER BFGS
-    RMS_FORCE ${FORCE}
+
+
+ &GEO_OPT
     TYPE MINIMIZATION
+    OPTIMIZER BFGS
+    MAX_ITER 300
+    MAX_FORCE ${FORCE}
+    RMS_FORCE ${FORCE}
     &BFGS
-      #     TRUST_RADIUS 0.05
-      @IF ${HESSIAN} == 1
+#     TRUST_RADIUS 0.05
+@if ${HESSIAN} == 1
       RESTART_HESSIAN
       RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
-      @ENDIF
-    &END BFGS
-  &END GEO_OPT
+@endif
+    &END
+ &END GEO_OPT
+
   &PRINT
-    &RESTART
-      ADD_LAST NUMERIC
-      &EACH
-        MD 1
-      &END EACH
-    &END RESTART
-    &RESTART_HISTORY OFF
-    &END RESTART_HISTORY
     &TRAJECTORY
       &EACH
         MD 1
-      &END EACH
-    &END TRAJECTORY
-  &END PRINT
+      &END
+    &END
+    &RESTART
+      &EACH
+         MD 1
+      &END
+      ADD_LAST NUMERIC
+    &END
+    &RESTART_HISTORY OFF
+    &END
+  &END
+
+  &CONSTRAINT
+     &FIXED_ATOMS
+LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
+LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
+LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
+LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
+LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
+LIST 270 271 272 277 278 279 280 285 286 287 288
+     &END FIXED_ATOMS
+
+   &END CONSTRAINT
+
 &END MOTION
 
 &FORCE_EVAL
   METHOD QS
+  &PRINT
+    &FORCES OFF
+      &EACH
+        QS_SCF 0
+      &END
+      FILENAME =${PROJECT}.forces
+      ADD_LAST NUMERIC
+    &END
+
+    &DISTRIBUTION
+    &END
+  &END
   &DFT
-    BASIS_SET_FILE_NAME BASIS_MOLOPT
-    POTENTIAL_FILE_NAME GTH_POTENTIALS
-    RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
+    BASIS_SET_FILE_NAME   BASIS_MOLOPT
+    POTENTIAL_FILE_NAME   GTH_POTENTIALS
+    RESTART_FILE_NAME  ${WRKDIR}/${RESFILE}-RESTART.wfn
     &MGRID
-      CUTOFF ${CUTOFF}
       NGRIDS ${NG}
+      CUTOFF ${CUTOFF}
       REL_CUTOFF ${RELCUTOFF}
     &END MGRID
     &QS
-      EXTRAPOLATION PS
-      EXTRAPOLATION_ORDER 4
       METHOD GPW
+      EXTRAPOLATION  PS
+      EXTRAPOLATION_ORDER  4
     &END QS
     &SCF
-      ADDED_MOS ${ADDED}
-      CHOLESKY INVERSE_DBCSR
+      SCF_GUESS  ${GUESS}
       EPS_SCF ${EPSSCF}
       MAX_SCF ${MAXSCF}
-      SCF_GUESS ${GUESS}
+      ADDED_MOS  ${ADDED}
+      CHOLESKY INVERSE_DBCSR
+      &SMEAR  ON
+        METHOD FERMI_DIRAC
+        ELECTRONIC_TEMPERATURE [K] 300
+      &END SMEAR
       &DIAGONALIZATION
-        ALGORITHM STANDARD
-        EPS_ADAPT 0.01
+         ALGORITHM STANDARD
+         EPS_ADAPT 0.01
       &END DIAGONALIZATION
       &MIXING
-        ALPHA 0.2
-        BETA 1.5
-        METHOD BROYDEN_MIXING
-        NBROYDEN 8
-      &END MIXING
+          METHOD BROYDEN_MIXING
+          ALPHA   0.2
+          BETA    1.5
+          NBROYDEN  8
+      &END
       &PRINT
         &RESTART
-          ADD_LAST NUMERIC
           &EACH
-            QS_SCF 50
-          &END EACH
-        &END RESTART
-      &END PRINT
-      &SMEAR ON
-        ELECTRONIC_TEMPERATURE [K] 300
-        METHOD FERMI_DIRAC
-      &END SMEAR
+              QS_SCF 50
+          &END
+          ADD_LAST NUMERIC
+        &END
+      &END
     &END SCF
     &XC
-      &VDW_POTENTIAL
-        @IF ${VV10} == 1
-        POTENTIAL_TYPE NON_LOCAL
-        &NON_LOCAL
-          KERNEL_FILE_NAME rVV10_kernel_table.dat
-          TYPE RVV10
-          VERBOSE_OUTPUT
-        &END NON_LOCAL
-        @ENDIF
-        @IF ${D3} == 1
-        POTENTIAL_TYPE PAIR_POTENTIAL
-        &PAIR_POTENTIAL
-          CALCULATE_C9_TERM .TRUE.
-          EPS_CN 1.0E-6
-          PARAMETER_FILE_NAME dftd3.dat
-          REFERENCE_C9_TERM .TRUE.
-          !          VERBOSE_OUTPUT .TRUE.
-          REFERENCE_FUNCTIONAL PBE
-          R_CUTOFF [angstrom] 16.
-          TYPE DFTD3
-        &END PAIR_POTENTIAL
-        @ENDIF
-      &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
-        &END PBE
+        &END
       &END XC_FUNCTIONAL
       &XC_GRID
-        XC_DERIV NN50_SMOOTH
         XC_SMOOTH_RHO NN50
-      &END XC_GRID
+        XC_DERIV NN50_SMOOTH
+      &END
+      &VDW_POTENTIAL
+@if ${VV10} == 1
+       POTENTIAL_TYPE NON_LOCAL
+        &NON_LOCAL
+          TYPE RVV10
+          VERBOSE_OUTPUT
+          KERNEL_FILE_NAME rVV10_kernel_table.dat
+        &END NON_LOCAL
+@endif
+@if ${D3} == 1
+       POTENTIAL_TYPE PAIR_POTENTIAL
+       &PAIR_POTENTIAL
+          TYPE DFTD3
+          CALCULATE_C9_TERM .TRUE.
+          REFERENCE_C9_TERM .TRUE.
+          PARAMETER_FILE_NAME dftd3.dat
+!          VERBOSE_OUTPUT .TRUE.
+          REFERENCE_FUNCTIONAL PBE
+          R_CUTOFF [angstrom] 16.
+          EPS_CN 1.0E-6
+       &END
+@endif
+      &END VDW_POTENTIAL
     &END XC
-    @IF ${WANNIER} == 1
+
+@if ${WANNIER} == 1
     &LOCALIZE
-      EPS_LOCALIZATION 1.0E-4
-      EPS_OCCUPATION 1.E-4
-      MAX_ITER 6000
-      METHOD JACOBI
-      OUT_ITER_EACH 10
-      &PRINT
-        &LOC_RESTART
-        &END LOC_RESTART
-        &WANNIER_CENTERS
+     METHOD JACOBI
+     EPS_LOCALIZATION 1.0E-4
+     OUT_ITER_EACH 10
+     MAX_ITER 6000
+     EPS_OCCUPATION  1.E-4
+     &PRINT
+       &WANNIER_CENTERS
           IONS+CENTERS
-        &END WANNIER_CENTERS
-        &WANNIER_SPREADS
-        &END WANNIER_SPREADS
-      &END PRINT
-    &END LOCALIZE
-    @ENDIF
+       &END
+       &WANNIER_SPREADS
+       &END
+       &LOC_RESTART
+       &END
+     &END
+    &END
+@endif
+
     &PRINT
-      @IF  ${CUBE} == 1
-      &MULLIKEN
-        FILENAME =${PROJECT}.mulliken
-      &END MULLIKEN
-      &TOT_DENSITY_CUBE
-        ADD_LAST NUMERIC
-        &EACH
+@if  ${CUBE} == 1
+       &MULLIKEN
+          FILENAME =${PROJECT}.mulliken
+       &END
+       &tot_density_cube
+         &EACH
           QS_SCF 0
-        &END EACH
-      &END TOT_DENSITY_CUBE
-      &V_HARTREE_CUBE
-        FILENAME =${PROJECT}_espot.cube
-      &END V_HARTREE_CUBE
-      &ELF_CUBE
-        ADD_LAST NUMERIC
+         &END
+         ADD_LAST NUMERIC
+       &END
+       &V_HARTREE_CUBE
+         FILENAME =${PROJECT}_espot.cube
+       &END
+     &ELF_CUBE
         &EACH
-          QS_SCF 0
-        &END EACH
-      &END ELF_CUBE
-      @ENDIF
-      @IF ${STM} == 1
+         QS_SCF 0
+        &END
+        ADD_LAST NUMERIC
+      &END
+@endif
+@if ${STM} == 1
       &STM
-        BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
-      &END STM
-      @ENDIF
-      @IF ${PDOS} ==1
+        BIAS [eV] -2.0 -1.0 1.0 2.0
+      &END
+@endif
+
+@if ${PDOS} ==1
       &PDOS
-        COMPONENTS
         NLUMO 2500
-        # Rh pore, under N pore, 74 atoms
+        COMPONENTS
+# Rh pore, under N pore, 74 atoms
         &LDOS
-          COMPONENTS
-          LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
-          LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
-          LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
-          LIST 26 74 18 10 89 218 115 139 209 123 131
-        &END LDOS
-        # Rh wire, under B wire, 40 atoms
+           LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
+   LIST  106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
+   LIST   210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
+    LIST  26 74 18 10 89 218 115 139 209 123 131
+           COMPONENTS
+        &END
+
+# Rh wire, under B wire, 40 atoms
         &LDOS
-          COMPONENTS
-          LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
-          LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
-          LIST 275 282 283 284
-        &END LDOS
+    LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
+    LIST    172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
+     LIST  275 282 283 284
+           COMPONENTS
+        &END
       &END PDOS
-      @ENDIF
-    &END PRINT
+@endif
+
+   &END PRINT
+
+
   &END DFT
-  &PRINT
-    &DISTRIBUTION
-    &END DISTRIBUTION
-    &FORCES OFF
-      ADD_LAST NUMERIC
-      FILENAME =${PROJECT}.forces
-      &EACH
-        QS_SCF 0
-      &END EACH
-    &END FORCES
-  &END PRINT
   &SUBSYS
     &CELL
-      A 32.25281 0.00000 0.00000
-      B 16.12643 27.93182 0.00000
-      C 0.00000 0.00000 30.0
+ A    32.25281      0.00000      0.00000
+ B    16.12643     27.93182      0.00000
+ C     0.00000      0.00000      30.0
     &END CELL
+
+    &TOPOLOGY
+      COORD_FILE_NAME ${XYZ}
+      COORDINATE XYZ
+      CONNECTIVITY OFF
+    &END TOPOLOGY
     &KIND Rh
       BASIS_SET SZVP-MOLOPT-SR-GTH-q9
       POTENTIAL GTH-PBE-q9
     &END KIND
+
     &KIND B
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q3
-    &END KIND
+    &END
     &KIND N
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q5
-    &END KIND
+    &END
+
     &KIND Ar
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q8
     &END KIND
-    &TOPOLOGY
-      CONNECTIVITY OFF
-      COORDINATE XYZ
-      COORD_FILE_NAME ${XYZ}
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
 
-@IF ${RESTART} == 1
+@if ${RESTART} == 1
 &EXT_RESTART
-  RESTART_BAND T
-  RESTART_COUNTERS T
-  RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
-  RESTART_POS T
-&END EXT_RESTART
-
-@ENDIF
+   RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
+   RESTART_COUNTERS T
+   RESTART_POS T
+   RESTART_BAND T
+&END
+@endif

benchmarks/QS_diag/nm_pbed3_gop.inp

@@ -3,266 +3,288 @@
 @SET PROJECT  nm_pbed3_gop
 @SET RESFILE  nm_pbed3_gop
 @SET XYZ ${INPDIR}/nm_pbed3_init.xyz
+
 @SET RUN  GEO_OPT
 @SET TIME  40000
+
 @SET RESTART 0
 @SET HESSIAN 0
 @SET PROPERTIES 0
 @SET GUESS RESTART
+
 @SET LSD  0
 @SET VV10  0
 @SET D3  1
+
 @SET EPSSCF 5.E-7
 @SET FORCE  1.E-4
+
 @SET WANNIER 0
 @SET STM  0
 @SET NG 5
 @SET CUBE  0
 @SET PDOS  0
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ELPA
-  PRINT_LEVEL LOW
-  PROJECT ${PROJECT}
-  RUN_TYPE ${RUN}
-  WALLTIME ${TIME}
-&END GLOBAL
 
+
+&GLOBAL
+  PROJECT ${PROJECT}
+  PRINT_LEVEL  LOW
+  RUN_TYPE ${RUN}
+  PREFERRED_DIAG_LIBRARY  ELPA
+  WALLTIME  ${TIME}
+&END GLOBAL
 &MOTION
-  &CONSTRAINT
-    &FIXED_ATOMS
-      LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
-      LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
-      LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
-      LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
-      LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
-      LIST 270 271 272 277 278 279 280 285 286 287 288
-    &END FIXED_ATOMS
-  &END CONSTRAINT
-  &GEO_OPT
-    MAX_FORCE ${FORCE}
-    MAX_ITER 300
-    OPTIMIZER BFGS
-    RMS_FORCE ${FORCE}
+
+
+ &GEO_OPT
     TYPE MINIMIZATION
+    OPTIMIZER BFGS
+    MAX_ITER 300
+    MAX_FORCE ${FORCE}
+    RMS_FORCE ${FORCE}
     &BFGS
-      #     TRUST_RADIUS 0.05
-      @IF ${HESSIAN} == 1
+#     TRUST_RADIUS 0.05
+@if ${HESSIAN} == 1
       RESTART_HESSIAN
       RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
-      @ENDIF
-    &END BFGS
-  &END GEO_OPT
+@endif
+    &END
+ &END GEO_OPT
+
   &PRINT
-    &RESTART
-      ADD_LAST NUMERIC
-      &EACH
-        MD 1
-      &END EACH
-    &END RESTART
-    &RESTART_HISTORY OFF
-    &END RESTART_HISTORY
     &TRAJECTORY
       &EACH
         MD 1
-      &END EACH
-    &END TRAJECTORY
-  &END PRINT
+      &END
+    &END
+    &RESTART
+      &EACH
+         MD 1
+      &END
+      ADD_LAST NUMERIC
+    &END
+    &RESTART_HISTORY OFF
+    &END
+  &END
+
+  &CONSTRAINT
+     &FIXED_ATOMS
+LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
+LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
+LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
+LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
+LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
+LIST 270 271 272 277 278 279 280 285 286 287 288
+     &END FIXED_ATOMS
+
+   &END CONSTRAINT
+
 &END MOTION
 
 &FORCE_EVAL
   METHOD QS
+  &PRINT
+    &FORCES OFF
+      &EACH
+        QS_SCF 0
+      &END
+      FILENAME =${PROJECT}.forces
+      ADD_LAST NUMERIC
+    &END
+
+    &DISTRIBUTION
+    &END
+  &END
   &DFT
-    BASIS_SET_FILE_NAME BASIS_MOLOPT
-    POTENTIAL_FILE_NAME GTH_POTENTIALS
-    RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
+    BASIS_SET_FILE_NAME   BASIS_MOLOPT
+    POTENTIAL_FILE_NAME   GTH_POTENTIALS
+    RESTART_FILE_NAME  ${WRKDIR}/${RESFILE}-RESTART.wfn
     &MGRID
-      CUTOFF 500
       NGRIDS ${NG}
+      CUTOFF 500
       REL_CUTOFF 50
     &END MGRID
     &QS
-      EXTRAPOLATION PS
-      EXTRAPOLATION_ORDER 4
       METHOD GPW
+      EXTRAPOLATION  PS
+      EXTRAPOLATION_ORDER  4
     &END QS
     &SCF
-      ADDED_MOS 700
-      CHOLESKY INVERSE
+      SCF_GUESS  ${GUESS}
       EPS_SCF ${EPSSCF}
       MAX_SCF 500
-      SCF_GUESS ${GUESS}
+      ADDED_MOS  700
+      CHOLESKY INVERSE
+      &SMEAR  ON
+        METHOD FERMI_DIRAC
+        ELECTRONIC_TEMPERATURE [K] 300
+      &END SMEAR
       &DIAGONALIZATION
-        ALGORITHM STANDARD
-        EPS_ADAPT 0.01
+         ALGORITHM STANDARD
+         EPS_ADAPT 0.01
       &END DIAGONALIZATION
       &MIXING
-        ALPHA 0.2
-        BETA 1.5
-        METHOD BROYDEN_MIXING
-        NBROYDEN 8
-      &END MIXING
+          METHOD BROYDEN_MIXING
+          ALPHA   0.2
+          BETA    1.5
+          NBROYDEN  8
+      &END
       &PRINT
         &RESTART
-          ADD_LAST NUMERIC
           &EACH
-            QS_SCF 50
-          &END EACH
-        &END RESTART
-      &END PRINT
-      &SMEAR ON
-        ELECTRONIC_TEMPERATURE [K] 300
-        METHOD FERMI_DIRAC
-      &END SMEAR
+              QS_SCF 50
+          &END
+          ADD_LAST NUMERIC
+        &END
+      &END
     &END SCF
     &XC
-      &VDW_POTENTIAL
-        @IF ${VV10} == 1
-        POTENTIAL_TYPE NON_LOCAL
-        &NON_LOCAL
-          KERNEL_FILE_NAME rVV10_kernel_table.dat
-          TYPE RVV10
-          VERBOSE_OUTPUT
-        &END NON_LOCAL
-        @ENDIF
-        @IF ${D3} == 1
-        POTENTIAL_TYPE PAIR_POTENTIAL
-        &PAIR_POTENTIAL
-          CALCULATE_C9_TERM .TRUE.
-          EPS_CN 1.0E-6
-          PARAMETER_FILE_NAME dftd3.dat
-          REFERENCE_C9_TERM .TRUE.
-          !          VERBOSE_OUTPUT .TRUE.
-          REFERENCE_FUNCTIONAL PBE
-          R_CUTOFF [angstrom] 16.
-          TYPE DFTD3
-        &END PAIR_POTENTIAL
-        @ENDIF
-      &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
-        &END PBE
+        &END
       &END XC_FUNCTIONAL
       &XC_GRID
-        XC_DERIV NN50_SMOOTH
         XC_SMOOTH_RHO NN50
-      &END XC_GRID
+        XC_DERIV NN50_SMOOTH
+      &END
+      &VDW_POTENTIAL
+@if ${VV10} == 1
+       POTENTIAL_TYPE NON_LOCAL
+        &NON_LOCAL
+          TYPE RVV10
+          VERBOSE_OUTPUT
+          KERNEL_FILE_NAME rVV10_kernel_table.dat
+        &END NON_LOCAL
+@endif
+@if ${D3} == 1
+       POTENTIAL_TYPE PAIR_POTENTIAL
+       &PAIR_POTENTIAL
+          TYPE DFTD3
+          CALCULATE_C9_TERM .TRUE.
+          REFERENCE_C9_TERM .TRUE.
+          PARAMETER_FILE_NAME dftd3.dat
+!          VERBOSE_OUTPUT .TRUE.
+          REFERENCE_FUNCTIONAL PBE
+          R_CUTOFF [angstrom] 16.
+          EPS_CN 1.0E-6
+       &END
+@endif
+      &END VDW_POTENTIAL
     &END XC
-    @IF ${WANNIER} == 1
+
+@if ${WANNIER} == 1
     &LOCALIZE
-      EPS_LOCALIZATION 1.0E-4
-      EPS_OCCUPATION 1.E-4
-      MAX_ITER 6000
-      METHOD JACOBI
-      OUT_ITER_EACH 10
-      &PRINT
-        &LOC_RESTART
-        &END LOC_RESTART
-        &WANNIER_CENTERS
+     METHOD JACOBI
+     EPS_LOCALIZATION 1.0E-4
+     OUT_ITER_EACH 10
+     MAX_ITER 6000
+     EPS_OCCUPATION  1.E-4
+     &PRINT
+       &WANNIER_CENTERS
           IONS+CENTERS
-        &END WANNIER_CENTERS
-        &WANNIER_SPREADS
-        &END WANNIER_SPREADS
-      &END PRINT
-    &END LOCALIZE
-    @ENDIF
+       &END
+       &WANNIER_SPREADS
+       &END
+       &LOC_RESTART
+       &END
+     &END
+    &END
+@endif
+
     &PRINT
-      &MULLIKEN
-        FILENAME =${PROJECT}.mulliken
-      &END MULLIKEN
-      @IF  ${CUBE} == 1
-      &TOT_DENSITY_CUBE
-        ADD_LAST NUMERIC
-        &EACH
+       &MULLIKEN
+          FILENAME =${PROJECT}.mulliken
+       &END
+@if  ${CUBE} == 1
+       &tot_density_cube
+         &EACH
           QS_SCF 0
-        &END EACH
-      &END TOT_DENSITY_CUBE
-      &V_HARTREE_CUBE
-        FILENAME =${PROJECT}_espot.cube
-      &END V_HARTREE_CUBE
-      &ELF_CUBE
-        ADD_LAST NUMERIC
+         &END
+         ADD_LAST NUMERIC
+       &END
+       &V_HARTREE_CUBE
+         FILENAME =${PROJECT}_espot.cube
+       &END
+     &ELF_CUBE
         &EACH
-          QS_SCF 0
-        &END EACH
-      &END ELF_CUBE
-      @ENDIF
-      @IF ${STM} == 1
+         QS_SCF 0
+        &END
+        ADD_LAST NUMERIC
+      &END
+@endif
+@if ${STM} == 1
       &STM
-        BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
-      &END STM
-      @ENDIF
-      @IF ${PDOS} ==1
+        BIAS [eV] -2.0 -1.0 1.0 2.0
+      &END
+@endif
+
+@if ${PDOS} ==1
       &PDOS
-        COMPONENTS
         NLUMO 2500
-        # He under BN in Nhcp-Btop region;
-        # N close to He (wxa)
+        COMPONENTS
+# He under BN in Nhcp-Btop region;
+# N close to He (wxa)
         &LDOS
-          COMPONENTS
-          LIST 802 814 815
-        &END LDOS
-        # B close to He (wxa)
+           LIST 802 814 815
+           COMPONENTS
+        &END
+# B close to He (wxa)
         &LDOS
-          COMPONENTS
-          LIST 622 634 635 646
-        &END LDOS
-        # Rh close to He (wxa)
+           LIST 622 634 635 646
+           COMPONENTS
+        &END
+# Rh close to He (wxa)
         &LDOS
-          COMPONENTS
-          LIST 9
-        &END LDOS
+           LIST 9
+           COMPONENTS
+        &END
       &END PDOS
-      @ENDIF
-    &END PRINT
+@endif
+
+   &END PRINT
+
+
   &END DFT
-  &PRINT
-    &DISTRIBUTION
-    &END DISTRIBUTION
-    &FORCES OFF
-      ADD_LAST NUMERIC
-      FILENAME =${PROJECT}.forces
-      &EACH
-        QS_SCF 0
-      &END EACH
-    &END FORCES
-  &END PRINT
   &SUBSYS
     &CELL
-      A 32.25281 0.00000 0.00000
-      B 16.12643 27.93182 0.00000
-      C 0.00000 0.00000 30.0
+ A    32.25281      0.00000      0.00000
+ B    16.12643     27.93182      0.00000
+ C     0.00000      0.00000      30.0
     &END CELL
+
+    &TOPOLOGY
+      COORD_FILE_NAME ${XYZ}
+      COORDINATE XYZ
+      CONNECTIVITY OFF
+    &END TOPOLOGY
     &KIND Rh
       BASIS_SET SZVP-MOLOPT-SR-GTH-q9
       POTENTIAL GTH-PBE-q9
     &END KIND
+
     &KIND B
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q3
-    &END KIND
+    &END
     &KIND N
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q5
-    &END KIND
+    &END
+
     &KIND Ar
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q8
     &END KIND
-    &TOPOLOGY
-      CONNECTIVITY OFF
-      COORDINATE XYZ
-      COORD_FILE_NAME ${XYZ}
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
 
-@IF ${RESTART} == 1
+@if ${RESTART} == 1
 &EXT_RESTART
-  RESTART_BAND T
-  RESTART_COUNTERS T
-  RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
-  RESTART_POS T
-&END EXT_RESTART
+   RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
+   RESTART_COUNTERS T
+   RESTART_POS T
+   RESTART_BAND T
+&END
+@endif
 
-@ENDIF

benchmarks/QS_low_scaling_GW/GW.inp

@@ -1,44 +1,40 @@
-&GLOBAL
-  EXTENDED_FFT_LENGTHS
-  PRINT_LEVEL MEDIUM
-  PROJECT PERFORMANCE_GRAPHENEN_NANORIBBON
-  RUN_TYPE ENERGY
-&END GLOBAL
-
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
-    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
-    BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
-    POTENTIAL_FILE_NAME ALL_POTENTIALS
-    SORT_BASIS EXP
+    BASIS_SET_FILE_NAME  EMSL_BASIS_SETS
+    BASIS_SET_FILE_NAME  BASIS_RI_cc-TZ
+    POTENTIAL_FILE_NAME  ALL_POTENTIALS
+    SORT_BASIS           EXP
     &MGRID
       CUTOFF 400
       REL_CUTOFF 50
     &END MGRID
-    &POISSON
-      PERIODIC NONE
-      PSOLVER MT
-    &END POISSON
     &QS
       METHOD GAPW
     &END QS
+    &POISSON
+      PERIODIC NONE
+      PSOLVER MT
+    &END
     &SCF
-      CHOLESKY OFF
       EPS_SCF 1.0E-6
+      SCF_GUESS RESTART
       MAX_SCF 200
+      CHOLESKY OFF
     &END SCF
     &XC
+      &XC_FUNCTIONAL PBE
+      &END XC_FUNCTIONAL
       &WF_CORRELATION
         &LOW_SCALING
           EPS_FILTER 1.0E-8
           MEMORY_CUT 5
-        &END LOW_SCALING
+        &END
         &RI_RPA
-          RPA_NUM_QUAD_POINTS 8
+          RPA_NUM_QUAD_POINTS  8
           &GW
-            CORR_MOS_OCC 25
-            CORR_MOS_VIRT 25
+            CORR_MOS_OCC   25
+            CORR_MOS_VIRT  25
           &END GW
           &HF
             &SCREENING
@@ -46,9 +42,7 @@
             &END SCREENING
           &END HF
         &END RI_RPA
-      &END WF_CORRELATION
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
+      &END
     &END XC
   &END DFT
   &SUBSYS
@@ -56,21 +50,27 @@
       ABC 50.0 15.0 10.0
       PERIODIC NONE
     &END CELL
+    &TOPOLOGY
+      COORD_FILE_NAME  nanoribbon.xyz
+      COORD_FILE_FORMAT xyz
+      &CENTER_COORDINATES
+      &END
+    &END TOPOLOGY
     &KIND H
-      BASIS_SET ORB aug-cc-pVDZ
+      BASIS_SET ORB    aug-cc-pVDZ
       BASIS_SET RI_AUX RI_TZ
       POTENTIAL ALL
     &END KIND
     &KIND C
-      BASIS_SET ORB aug-cc-pVDZ
+      BASIS_SET ORB    aug-cc-pVDZ
       BASIS_SET RI_AUX RI_TZ
       POTENTIAL ALL
     &END KIND
-    &TOPOLOGY
-      COORD_FILE_FORMAT xyz
-      COORD_FILE_NAME nanoribbon.xyz
-      &CENTER_COORDINATES
-      &END CENTER_COORDINATES
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  RUN_TYPE     ENERGY
+  PROJECT      PERFORMANCE_GRAPHENEN_NANORIBBON
+  PRINT_LEVEL  MEDIUM
+  EXTENDED_FFT_LENGTHS
+&END GLOBAL

benchmarks/QS_low_scaling_GW/README.md

@@ -18,8 +18,8 @@ To run the benchmark, CP2K needs to be compiled with libint support (`-D__LIBINT
 
 ## Results on Piz Dora, CSCS
 
-| Input File |             Configuration | Total Number of Cores | Runtime [s] |
-| ---------- | ------------------------: | --------------------: | ----------: |
-| GW.inp     | 16 nodes x 36 MPI x 1 OMP |                   576 |         305 |
+| Input File |             Configuration | Total Number of Cores | Runtime \[s\] |
+| ---------- | ------------------------: | --------------------: | ------------: |
+| GW.inp     | 16 nodes x 36 MPI x 1 OMP |                   576 |           305 |
 
 The timings have been obtained on CRAY-XC40 (PizDora@CSCS)

benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-PBE-TZ.inp

@@ -1,39 +1,33 @@
-&GLOBAL
-  PRINT_LEVEL MEDIUM
-  PROJECT H2O-128-PBE-TZ
-  RUN_TYPE ENERGY
-&END GLOBAL
-
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
-    BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME    BASIS_RI_cc-TZ
+    POTENTIAL_FILE_NAME    POTENTIAL
     SORT_BASIS EXP
     &MGRID
-      CUTOFF 800
-      REL_CUTOFF 50
+      CUTOFF      800
+      REL_CUTOFF   50
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
     &END QS
     &SCF
-      EPS_SCF 1.0E-6
-      MAX_SCF 30
-      SCF_GUESS ATOMIC
+      SCF_GUESS  ATOMIC
+      EPS_SCF    1.0E-6
+      MAX_SCF    30
       &OT
-        MINIMIZER CG
-        PRECONDITIONER FULL_ALL
-      &END OT
+        MINIMIZER       CG
+        PRECONDITIONER  FULL_ALL
+      &END
       &OUTER_SCF
-        EPS_SCF 1.0E-6
-        MAX_SCF 20
-      &END OUTER_SCF
+        EPS_SCF  1.0E-6
+        MAX_SCF  20
+      &END
       &PRINT
         &RESTART
           BACKUP_COPIES 0
-        &END RESTART
-      &END PRINT
+        &END
+      &END
     &END SCF
     &XC
       &XC_FUNCTIONAL PBE
@@ -44,19 +38,25 @@
     &CELL
       ABC 15.6404 15.6404 15.6404
     &END CELL
+    &TOPOLOGY
+       COORD_FILE_NAME   ./H2O-128.xyz
+       COORD_FILE_FORMAT XYZ
+    &END TOPOLOGY
     &KIND H
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-PBE-q1
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-PBE-q1
     &END KIND
     &KIND O
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-PBE-q6
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-PBE-q6
     &END KIND
-    &TOPOLOGY
-      COORD_FILE_FORMAT XYZ
-      COORD_FILE_NAME ./H2O-128.xyz
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT     H2O-128-PBE-TZ
+  RUN_TYPE    ENERGY
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
+

benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-RPA-TZ.inp

@@ -1,84 +1,84 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY SL
-  PRINT_LEVEL MEDIUM
-  PROJECT H2O-128-RPA-TZ
-  RUN_TYPE ENERGY_FORCE
-&END GLOBAL
-
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
-    BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME    BASIS_RI_cc-TZ
+    POTENTIAL_FILE_NAME    POTENTIAL
+    WFN_RESTART_FILE_NAME  ./H2O-128-PBE-TZ-RESTART.wfn
     SORT_BASIS EXP
-    WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn
     &MGRID
-      CUTOFF 800
-      REL_CUTOFF 50
+      CUTOFF      800
+      REL_CUTOFF   50
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
     &END QS
     &SCF
-      EPS_SCF 1.0E-6
-      MAX_SCF 30
-      SCF_GUESS RESTART
+      SCF_GUESS  RESTART
+      EPS_SCF    1.0E-6
+      MAX_SCF    30
       &OT
-        MINIMIZER CG
-        PRECONDITIONER FULL_ALL
-      &END OT
+        MINIMIZER       CG
+        PRECONDITIONER  FULL_ALL
+      &END
       &OUTER_SCF
-        EPS_SCF 1.0E-6
-        MAX_SCF 20
-      &END OUTER_SCF
+        EPS_SCF  1.0E-6
+        MAX_SCF  20
+      &END
       &PRINT
         &RESTART OFF
-        &END RESTART
-      &END PRINT
+        &END
+      &END
     &END SCF
     &XC
+      &XC_FUNCTIONAL PBE
+      &END XC_FUNCTIONAL
       &WF_CORRELATION
-        &INTEGRALS
-          &WFC_GPW
-            CUTOFF 200
-            REL_CUTOFF 40
-          &END WFC_GPW
-        &END INTEGRALS
+        &RI_RPA
+          MINIMAX_QUADRATURE
+          RPA_NUM_QUAD_POINTS    8
+        &END
         &LOW_SCALING
           MEMORY_CUT 4
           MIN_BLOCK_SIZE 6
         &END LOW_SCALING
+        &INTEGRALS
+          &WFC_GPW
+            CUTOFF      200
+            REL_CUTOFF  40
+          &END
+        &END INTEGRALS
         &RI
           &RI_METRIC
             POTENTIAL_TYPE IDENTITY
           &END RI_METRIC
         &END RI
-        &RI_RPA
-          MINIMAX_QUADRATURE
-          RPA_NUM_QUAD_POINTS 8
-        &END RI_RPA
-      &END WF_CORRELATION
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
+      &END
     &END XC
   &END DFT
   &SUBSYS
     &CELL
       ABC 15.6404 15.6404 15.6404
     &END CELL
+    &TOPOLOGY
+       COORD_FILE_NAME   ./H2O-128.xyz
+       COORD_FILE_FORMAT XYZ
+    &END TOPOLOGY
     &KIND H
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-PBE-q1
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-PBE-q1
     &END KIND
     &KIND O
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-PBE-q6
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-PBE-q6
     &END KIND
-    &TOPOLOGY
-      COORD_FILE_FORMAT XYZ
-      COORD_FILE_NAME ./H2O-128.xyz
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT     H2O-128-RPA-TZ
+  RUN_TYPE    ENERGY_FORCE
+  PREFERRED_DIAG_LIBRARY SL
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
+

benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-SOS-MP2-TZ.inp

@@ -1,98 +1,98 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY SL
-  PRINT_LEVEL MEDIUM
-  PROJECT H2O-128-SOS-MP2-TZ
-  RUN_TYPE ENERGY_FORCE
-&END GLOBAL
-
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
-    BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME    BASIS_RI_cc-TZ
+    POTENTIAL_FILE_NAME    POTENTIAL
+    WFN_RESTART_FILE_NAME  ./H2O-128-PBE-TZ-RESTART.wfn
     SORT_BASIS EXP
-    WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn
     &MGRID
-      CUTOFF 800
-      REL_CUTOFF 50
+      CUTOFF      800
+      REL_CUTOFF   50
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
     &END QS
     &SCF
-      EPS_SCF 1.0E-6
-      MAX_SCF 30
-      SCF_GUESS RESTART
+      SCF_GUESS  RESTART
+      EPS_SCF    1.0E-6
+      MAX_SCF    30
       &OT
-        MINIMIZER DIIS
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
+        MINIMIZER       DIIS
+        PRECONDITIONER  FULL_SINGLE_INVERSE
+      &END
       &OUTER_SCF
-        EPS_SCF 1.0E-6
-        MAX_SCF 20
-      &END OUTER_SCF
+        EPS_SCF  1.0E-6
+        MAX_SCF  20
+      &END
       &PRINT
         &RESTART OFF
-        &END RESTART
-      &END PRINT
+        &END
+      &END
     &END SCF
     &XC
+      &XC_FUNCTIONAL NONE
+      &END XC_FUNCTIONAL
       &HF
-        FRACTION 1.0
+        FRACTION  1.0
+        &SCREENING
+          EPS_SCHWARZ           1.0E-7
+        &END SCREENING
         &INTERACTION_POTENTIAL
-          CUTOFF_RADIUS 4.9
           POTENTIAL_TYPE TRUNCATED
-          T_C_G_DATA t_c_g.dat
-        &END INTERACTION_POTENTIAL
+          CUTOFF_RADIUS  4.9
+          T_C_G_DATA  t_c_g.dat
+        &END
         &MEMORY
           MAX_MEMORY 6000
-        &END MEMORY
-        &SCREENING
-          EPS_SCHWARZ 1.0E-7
-        &END SCREENING
+        &END
       &END HF
       &WF_CORRELATION
         SCALE_S 1.3
-        &INTEGRALS
-          &WFC_GPW
-            CUTOFF 200
-            REL_CUTOFF 40
-          &END WFC_GPW
-        &END INTEGRALS
+        &RI_SOS_MP2
+          QUADRATURE_POINTS  8
+        &END RI_SOS_MP2
         &LOW_SCALING
           MEMORY_CUT 4
           MIN_BLOCK_SIZE 6
         &END LOW_SCALING
+        &INTEGRALS
+          &WFC_GPW
+            CUTOFF      200
+            REL_CUTOFF  40
+          &END
+        &END INTEGRALS
         &RI
           &RI_METRIC
             POTENTIAL_TYPE IDENTITY
           &END RI_METRIC
         &END RI
-        &RI_SOS_MP2
-          QUADRATURE_POINTS 8
-        &END RI_SOS_MP2
-      &END WF_CORRELATION
-      &XC_FUNCTIONAL NONE
-      &END XC_FUNCTIONAL
+      &END
     &END XC
   &END DFT
   &SUBSYS
     &CELL
       ABC 15.6404 15.6404 15.6404
     &END CELL
+    &TOPOLOGY
+       COORD_FILE_NAME   ./H2O-128.xyz
+       COORD_FILE_FORMAT XYZ
+    &END TOPOLOGY
     &KIND H
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-HF-q1
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-HF-q1
     &END KIND
     &KIND O
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-HF-q6
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-HF-q6
     &END KIND
-    &TOPOLOGY
-      COORD_FILE_FORMAT XYZ
-      COORD_FILE_NAME ./H2O-128.xyz
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT     H2O-128-SOS-MP2-TZ
+  RUN_TYPE    ENERGY_FORCE
+  PREFERRED_DIAG_LIBRARY SL
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
+

benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-PBE-TZ.inp

@@ -1,40 +1,33 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY SL
-  PRINT_LEVEL MEDIUM
-  PROJECT H2O-32-PBE-TZ
-  RUN_TYPE ENERGY
-&END GLOBAL
-
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
-    BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME    BASIS_RI_cc-TZ
+    POTENTIAL_FILE_NAME    POTENTIAL
     SORT_BASIS EXP
     &MGRID
-      CUTOFF 800
-      REL_CUTOFF 50
+      CUTOFF      800
+      REL_CUTOFF   50
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
     &END QS
     &SCF
-      EPS_SCF 1.0E-6
-      MAX_SCF 30
-      SCF_GUESS ATOMIC
+      SCF_GUESS  ATOMIC
+      EPS_SCF    1.0E-6
+      MAX_SCF    30
       &OT
-        MINIMIZER CG
-        PRECONDITIONER FULL_ALL
-      &END OT
+        MINIMIZER       CG
+        PRECONDITIONER  FULL_ALL
+      &END
       &OUTER_SCF
-        EPS_SCF 1.0E-6
-        MAX_SCF 20
-      &END OUTER_SCF
+        EPS_SCF  1.0E-6
+        MAX_SCF  20
+      &END
       &PRINT
         &RESTART
           BACKUP_COPIES 0
-        &END RESTART
-      &END PRINT
+        &END
+      &END
     &END SCF
     &XC
       &XC_FUNCTIONAL PBE
@@ -45,19 +38,26 @@
     &CELL
       ABC 9.8528 9.8528 9.8528
     &END CELL
+    &TOPOLOGY
+       COORD_FILE_NAME   ./H2O-32.xyz
+       COORD_FILE_FORMAT XYZ
+    &END TOPOLOGY
     &KIND H
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-PBE-q1
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-PBE-q1
     &END KIND
     &KIND O
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-PBE-q6
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-PBE-q6
     &END KIND
-    &TOPOLOGY
-      COORD_FILE_FORMAT XYZ
-      COORD_FILE_NAME ./H2O-32.xyz
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT     H2O-32-PBE-TZ
+  RUN_TYPE    ENERGY
+  PREFERRED_DIAG_LIBRARY SL
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
+

benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-RPA-TZ.inp

@@ -1,84 +1,84 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY SL
-  PRINT_LEVEL MEDIUM
-  PROJECT H2O-32-RPA-TZ
-  RUN_TYPE ENERGY_FORCE
-&END GLOBAL
-
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
-    BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME    BASIS_RI_cc-TZ
+    POTENTIAL_FILE_NAME    POTENTIAL
+    WFN_RESTART_FILE_NAME  ./H2O-32-PBE-TZ-RESTART.wfn
     SORT_BASIS EXP
-    WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn
     &MGRID
-      CUTOFF 800
-      REL_CUTOFF 50
+      CUTOFF      800
+      REL_CUTOFF   50
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
     &END QS
     &SCF
-      EPS_SCF 1.0E-6
-      MAX_SCF 30
-      SCF_GUESS RESTART
+      SCF_GUESS  RESTART
+      EPS_SCF    1.0E-6
+      MAX_SCF    30
       &OT
-        MINIMIZER CG
-        PRECONDITIONER FULL_ALL
-      &END OT
+        MINIMIZER       CG
+        PRECONDITIONER  FULL_ALL
+      &END
       &OUTER_SCF
-        EPS_SCF 1.0E-6
-        MAX_SCF 20
-      &END OUTER_SCF
+        EPS_SCF  1.0E-6
+        MAX_SCF  20
+      &END
       &PRINT
         &RESTART OFF
-        &END RESTART
-      &END PRINT
+        &END
+      &END
     &END SCF
     &XC
+      &XC_FUNCTIONAL PBE
+      &END XC_FUNCTIONAL
       &WF_CORRELATION
-        &INTEGRALS
-          &WFC_GPW
-            CUTOFF 200
-            REL_CUTOFF 40
-          &END WFC_GPW
-        &END INTEGRALS
+        &RI_RPA
+          MINIMAX_QUADRATURE
+          RPA_NUM_QUAD_POINTS    8
+        &END
         &LOW_SCALING
           MEMORY_CUT 3
           MIN_BLOCK_SIZE 5
         &END LOW_SCALING
+        &INTEGRALS
+          &WFC_GPW
+            CUTOFF      200
+            REL_CUTOFF  40
+          &END
+        &END INTEGRALS
         &RI
           &RI_METRIC
             POTENTIAL_TYPE IDENTITY
           &END RI_METRIC
         &END RI
-        &RI_RPA
-          MINIMAX_QUADRATURE
-          RPA_NUM_QUAD_POINTS 8
-        &END RI_RPA
-      &END WF_CORRELATION
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
+      &END
     &END XC
   &END DFT
   &SUBSYS
     &CELL
       ABC 9.8528 9.8528 9.8528
     &END CELL
+    &TOPOLOGY
+       COORD_FILE_NAME   ./H2O-32.xyz
+       COORD_FILE_FORMAT XYZ
+    &END TOPOLOGY
     &KIND H
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-PBE-q1
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-PBE-q1
     &END KIND
     &KIND O
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-PBE-q6
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-PBE-q6
     &END KIND
-    &TOPOLOGY
-      COORD_FILE_FORMAT XYZ
-      COORD_FILE_NAME ./H2O-32.xyz
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT     H2O-32-RPA-TZ
+  RUN_TYPE    ENERGY_FORCE
+  PREFERRED_DIAG_LIBRARY SL
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
+

benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-SOS-MP2-TZ.inp

@@ -1,99 +1,99 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY SL
-  PRINT_LEVEL MEDIUM
-  PROJECT H2O-32-SOS-MP2-TZ
-  RUN_TYPE ENERGY_FORCE
-&END GLOBAL
-
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
-    BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME    BASIS_RI_cc-TZ
+    POTENTIAL_FILE_NAME    POTENTIAL
+    WFN_RESTART_FILE_NAME  ./H2O-32-PBE-TZ-RESTART.wfn
     SORT_BASIS EXP
-    WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn
     &MGRID
-      CUTOFF 800
-      REL_CUTOFF 50
+     CUTOFF      800
+     REL_CUTOFF   50
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
     &END QS
     &SCF
-      EPS_SCF 1.0E-6
-      MAX_SCF 30
-      SCF_GUESS RESTART
+      SCF_GUESS  RESTART
+      EPS_SCF    1.0E-6
+      MAX_SCF    30
       &OT
-        MINIMIZER DIIS
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
+        MINIMIZER       DIIS
+        PRECONDITIONER  FULL_SINGLE_INVERSE
+      &END
       &OUTER_SCF
-        EPS_SCF 1.0E-6
-        MAX_SCF 20
-      &END OUTER_SCF
+        EPS_SCF  1.0E-6
+        MAX_SCF  20
+      &END
       &PRINT
         &RESTART OFF
-        &END RESTART
-      &END PRINT
+        &END
+      &END
     &END SCF
     &XC
+      &XC_FUNCTIONAL NONE
+      &END XC_FUNCTIONAL
       &HF
-        FRACTION 1.0
-        &INTERACTION_POTENTIAL
-          CUTOFF_RADIUS 4.9
-          POTENTIAL_TYPE TRUNCATED
-          T_C_G_DATA t_c_g.dat
-        &END INTERACTION_POTENTIAL
-        &MEMORY
-          MAX_MEMORY 6000
-        &END MEMORY
+        FRACTION  1.0
         &SCREENING
-          EPS_SCHWARZ 1.0E-7
+          EPS_SCHWARZ           1.0E-7
           !SCREEN_ON_INITIAL_P   TRUE
         &END SCREENING
+        &INTERACTION_POTENTIAL
+          POTENTIAL_TYPE TRUNCATED
+          CUTOFF_RADIUS  4.9
+          T_C_G_DATA  t_c_g.dat
+        &END
+        &MEMORY
+          MAX_MEMORY 6000
+        &END
       &END HF
       &WF_CORRELATION
         SCALE_S 1.3
-        &INTEGRALS
-          &WFC_GPW
-            CUTOFF 200
-            REL_CUTOFF 40
-          &END WFC_GPW
-        &END INTEGRALS
+        &RI_SOS_MP2
+          QUADRATURE_POINTS  8
+        &END RI_SOS_MP2
         &LOW_SCALING
           MEMORY_CUT 3
           MIN_BLOCK_SIZE 5
         &END LOW_SCALING
+        &INTEGRALS
+          &WFC_GPW
+            CUTOFF      200
+            REL_CUTOFF  40
+          &END
+        &END INTEGRALS
         &RI
           &RI_METRIC
             POTENTIAL_TYPE IDENTITY
           &END RI_METRIC
         &END RI
-        &RI_SOS_MP2
-          QUADRATURE_POINTS 8
-        &END RI_SOS_MP2
-      &END WF_CORRELATION
-      &XC_FUNCTIONAL NONE
-      &END XC_FUNCTIONAL
+      &END
     &END XC
   &END DFT
   &SUBSYS
     &CELL
       ABC 9.8528 9.8528 9.8528
     &END CELL
+    &TOPOLOGY
+       COORD_FILE_NAME   ./H2O-32.xyz
+       COORD_FILE_FORMAT XYZ
+    &END TOPOLOGY
     &KIND H
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-HF-q1
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-HF-q1
     &END KIND
     &KIND O
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-HF-q6
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-HF-q6
     &END KIND
-    &TOPOLOGY
-      COORD_FILE_FORMAT XYZ
-      COORD_FILE_NAME ./H2O-32.xyz
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT     H2O-32-SOS-MP2-TZ
+  RUN_TYPE    ENERGY_FORCE
+  PREFERRED_DIAG_LIBRARY SL
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
+

benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-PBE-TZ.inp

@@ -1,39 +1,33 @@
-&GLOBAL
-  PRINT_LEVEL MEDIUM
-  PROJECT H2O-64-PBE-TZ
-  RUN_TYPE ENERGY
-&END GLOBAL
-
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
-    BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME    BASIS_RI_cc-TZ
+    POTENTIAL_FILE_NAME    POTENTIAL
     SORT_BASIS EXP
     &MGRID
-      CUTOFF 800
-      REL_CUTOFF 50
+      CUTOFF      800
+      REL_CUTOFF   50
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
     &END QS
     &SCF
-      EPS_SCF 1.0E-6
-      MAX_SCF 30
-      SCF_GUESS ATOMIC
+      SCF_GUESS  ATOMIC
+      EPS_SCF    1.0E-6
+      MAX_SCF    30
       &OT
-        MINIMIZER CG
-        PRECONDITIONER FULL_ALL
-      &END OT
+        MINIMIZER       CG
+        PRECONDITIONER  FULL_ALL
+      &END
       &OUTER_SCF
-        EPS_SCF 1.0E-6
-        MAX_SCF 20
-      &END OUTER_SCF
+        EPS_SCF  1.0E-6
+        MAX_SCF  20
+      &END
       &PRINT
         &RESTART
           BACKUP_COPIES 0
-        &END RESTART
-      &END PRINT
+        &END
+      &END
     &END SCF
     &XC
       &XC_FUNCTIONAL PBE
@@ -42,21 +36,27 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC 12.4138 12.4138 12.4138
+      ABC  12.4138  12.4138  12.4138
     &END CELL
+    &TOPOLOGY
+       COORD_FILE_NAME   ./H2O-64.xyz
+       COORD_FILE_FORMAT XYZ
+    &END TOPOLOGY
     &KIND H
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-PBE-q1
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-PBE-q1
     &END KIND
     &KIND O
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-PBE-q6
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-PBE-q6
     &END KIND
-    &TOPOLOGY
-      COORD_FILE_FORMAT XYZ
-      COORD_FILE_NAME ./H2O-64.xyz
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT     H2O-64-PBE-TZ
+  RUN_TYPE    ENERGY
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
+

benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-RPA-TZ.inp

@@ -1,84 +1,84 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY SL
-  PRINT_LEVEL MEDIUM
-  PROJECT H2O-64-RPA-TZ
-  RUN_TYPE ENERGY_FORCE
-&END GLOBAL
-
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
-    BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME    BASIS_RI_cc-TZ
+    POTENTIAL_FILE_NAME    POTENTIAL
+    WFN_RESTART_FILE_NAME  ./H2O-64-PBE-TZ-RESTART.wfn
     SORT_BASIS EXP
-    WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn
     &MGRID
-      CUTOFF 800
-      REL_CUTOFF 50
+      CUTOFF      800
+      REL_CUTOFF   50
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
     &END QS
     &SCF
-      EPS_SCF 1.0E-6
-      MAX_SCF 30
-      SCF_GUESS RESTART
+      SCF_GUESS  RESTART
+      EPS_SCF    1.0E-6
+      MAX_SCF    30
       &OT
-        MINIMIZER CG
-        PRECONDITIONER FULL_ALL
-      &END OT
+        MINIMIZER       CG
+        PRECONDITIONER  FULL_ALL
+      &END
       &OUTER_SCF
-        EPS_SCF 1.0E-6
-        MAX_SCF 20
-      &END OUTER_SCF
+        EPS_SCF  1.0E-6
+        MAX_SCF  20
+      &END
       &PRINT
         &RESTART OFF
-        &END RESTART
-      &END PRINT
+        &END
+      &END
     &END SCF
     &XC
+      &XC_FUNCTIONAL PBE
+      &END XC_FUNCTIONAL
       &WF_CORRELATION
-        &INTEGRALS
-          &WFC_GPW
-            CUTOFF 200
-            REL_CUTOFF 40
-          &END WFC_GPW
-        &END INTEGRALS
+        &RI_RPA
+          MINIMAX_QUADRATURE
+          RPA_NUM_QUAD_POINTS    8
+        &END
         &LOW_SCALING
           MEMORY_CUT 4
           MIN_BLOCK_SIZE 5
         &END LOW_SCALING
+        &INTEGRALS
+          &WFC_GPW
+            CUTOFF      200
+            REL_CUTOFF  40
+          &END
+        &END INTEGRALS
         &RI
           &RI_METRIC
             POTENTIAL_TYPE IDENTITY
           &END RI_METRIC
         &END RI
-        &RI_RPA
-          MINIMAX_QUADRATURE
-          RPA_NUM_QUAD_POINTS 8
-        &END RI_RPA
-      &END WF_CORRELATION
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
+      &END
     &END XC
   &END DFT
   &SUBSYS
     &CELL
-      ABC 12.4138 12.4138 12.4138
+      ABC  12.4138  12.4138  12.4138
     &END CELL
+    &TOPOLOGY
+       COORD_FILE_NAME   ./H2O-64.xyz
+       COORD_FILE_FORMAT XYZ
+    &END TOPOLOGY
     &KIND H
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-PBE-q1
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-PBE-q1
     &END KIND
     &KIND O
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-PBE-q6
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-PBE-q6
     &END KIND
-    &TOPOLOGY
-      COORD_FILE_FORMAT XYZ
-      COORD_FILE_NAME ./H2O-64.xyz
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT     H2O-64-RPA-TZ
+  RUN_TYPE    ENERGY_FORCE
+  PREFERRED_DIAG_LIBRARY SL
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
+

benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-SOS-MP2-TZ.inp

@@ -1,98 +1,98 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY SL
-  PRINT_LEVEL MEDIUM
-  PROJECT H2O-64-SOS-MP2-TZ
-  RUN_TYPE ENERGY_FORCE
-&END GLOBAL
-
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
-    BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
-    POTENTIAL_FILE_NAME POTENTIAL
+    BASIS_SET_FILE_NAME    BASIS_RI_cc-TZ
+    POTENTIAL_FILE_NAME    POTENTIAL
+    WFN_RESTART_FILE_NAME  ./H2O-64-PBE-TZ-RESTART.wfn
     SORT_BASIS EXP
-    WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn
     &MGRID
-      CUTOFF 800
-      REL_CUTOFF 50
+      CUTOFF      800
+      REL_CUTOFF   50
     &END MGRID
     &QS
       EPS_DEFAULT 1.0E-12
     &END QS
     &SCF
-      EPS_SCF 1.0E-6
-      MAX_SCF 30
-      SCF_GUESS RESTART
+      SCF_GUESS  RESTART
+      EPS_SCF    1.0E-6
+      MAX_SCF    30
       &OT
-        MINIMIZER DIIS
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
+        MINIMIZER       DIIS
+        PRECONDITIONER  FULL_SINGLE_INVERSE
+      &END
       &OUTER_SCF
-        EPS_SCF 1.0E-6
-        MAX_SCF 20
-      &END OUTER_SCF
+        EPS_SCF  1.0E-6
+        MAX_SCF  20
+      &END
       &PRINT
         &RESTART OFF
-        &END RESTART
-      &END PRINT
+        &END
+      &END
     &END SCF
     &XC
+      &XC_FUNCTIONAL NONE
+      &END XC_FUNCTIONAL
       &HF
-        FRACTION 1.0
+        FRACTION  1.0
+        &SCREENING
+          EPS_SCHWARZ           1.0E-7
+        &END SCREENING
         &INTERACTION_POTENTIAL
-          CUTOFF_RADIUS 4.9
           POTENTIAL_TYPE TRUNCATED
-          T_C_G_DATA t_c_g.dat
-        &END INTERACTION_POTENTIAL
+          CUTOFF_RADIUS  4.9
+          T_C_G_DATA  t_c_g.dat
+        &END
         &MEMORY
           MAX_MEMORY 6000
-        &END MEMORY
-        &SCREENING
-          EPS_SCHWARZ 1.0E-7
-        &END SCREENING
+        &END
       &END HF
       &WF_CORRELATION
         SCALE_S 1.3
-        &INTEGRALS
-          &WFC_GPW
-            CUTOFF 200
-            REL_CUTOFF 40
-          &END WFC_GPW
-        &END INTEGRALS
+        &RI_SOS_MP2
+          QUADRATURE_POINTS  8
+        &END RI_SOS_MP2
         &LOW_SCALING
           MEMORY_CUT 4
           MIN_BLOCK_SIZE 5
         &END LOW_SCALING
+        &INTEGRALS
+          &WFC_GPW
+            CUTOFF      200
+            REL_CUTOFF  40
+          &END
+        &END INTEGRALS
         &RI
           &RI_METRIC
             POTENTIAL_TYPE IDENTITY
           &END RI_METRIC
         &END RI
-        &RI_SOS_MP2
-          QUADRATURE_POINTS 8
-        &END RI_SOS_MP2
-      &END WF_CORRELATION
-      &XC_FUNCTIONAL NONE
-      &END XC_FUNCTIONAL
+      &END
     &END XC
   &END DFT
   &SUBSYS
     &CELL
-      ABC 12.4138 12.4138 12.4138
+      ABC  12.4138  12.4138  12.4138
     &END CELL
+    &TOPOLOGY
+       COORD_FILE_NAME   ./H2O-64.xyz
+       COORD_FILE_FORMAT XYZ
+    &END TOPOLOGY
     &KIND H
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-HF-q1
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-HF-q1
     &END KIND
     &KIND O
-      BASIS_SET cc-TZ
-      BASIS_SET RI_AUX RI_TZ
-      POTENTIAL GTH-HF-q6
+      BASIS_SET         cc-TZ
+      BASIS_SET RI_AUX  RI_TZ
+      POTENTIAL         GTH-HF-q6
     &END KIND
-    &TOPOLOGY
-      COORD_FILE_FORMAT XYZ
-      COORD_FILE_NAME ./H2O-64.xyz
-    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
+&GLOBAL
+  PROJECT     H2O-64-SOS-MP2-TZ
+  RUN_TYPE    ENERGY_FORCE
+  PREFERRED_DIAG_LIBRARY SL
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
+