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Update documentation about dependencies
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Growl
Frederick Stein
parent
c3e4ebb575
commit
a28318810d
2 changed files with 54 additions and 21 deletions
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@ -17,9 +17,11 @@ latest versions available, use the interfaces matching your compiler, and downlo
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Please note that the BLAS/LAPACK implementation used by CP2K needs to be thread-safe (OpenMP).
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Examples are the sequential variant of the Intel MKL, the Cray libsci, the OpenBLAS OpenMP variant
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and the reference BLAS/LAPACK packages. If compiling with MKL, users must pass
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`-DCP2K_BLAS_VENDOR=MKL -DCP2K_SCALAPACK_VENDOR=MKL` to CMake to ensure the code is thread-safe. MKL
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with multiple OpenMP threads in CP2K requires that CP2K was compiled with the Intel compiler.
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and the reference BLAS/LAPACK packages. Usually the CMake step of CP2K will auto-detect the type of
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BLAS and SCALAPACK and then use the right configuration to ensure the code is thread-safe; however,
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if you encounter problems when compiling with MKL, try passing
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`-DCP2K_BLAS_VENDOR=MKL -DCP2K_SCALAPACK_VENDOR=MKL` to CMake. MKL with multiple OpenMP threads in
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CP2K requires that CP2K was compiled with the Intel compiler.
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On the Mac, BLAS and LAPACK may be provided by Apple's Accelerate framework. If using this
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framework, `-DCP2K_BLAS_VENDOR=Apple` must be passed to CMake to account for some interface
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@ -27,19 +29,21 @@ incompatibilities between Accelerate and reference BLAS/LAPACK.
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## MPI and ScaLAPACK (required for MPI parallel builds)
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MPI (version 3) and SCALAPACK are needed for parallel code. (Use the latest versions available and
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download all patches!).
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MPI (version 3 or later) and SCALAPACK are needed for parallel code. (Use the latest versions
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available and download all patches!).
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:warning: Note that your MPI installation must match the used Fortran compiler. If your computing
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platform does not provide MPI, there are several freely available alternatives:
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- MPICH2 MPI: <http://www-unix.mcs.anl.gov/mpi/mpich/> (may require `-fallow-argument-mismatch` when
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building with GCC 10)
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- MPICH MPI: <https://www.mpich.org/> (may require `-fallow-argument-mismatch` when building with
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GCC 10) (Note that latest version 5.0.0 has a bug, and if you want to use it you should manually
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apply [this fix](https://github.com/pmodels/mpich/pull/7722))
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- OpenMPI MPI: <http://www.open-mpi.org/>
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- ScaLAPACK:
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- <http://www.netlib.org/scalapack/>
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- <http://www.netlib.org/lapack-dev/>
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- ScaLAPACK can be part of ACML or cluster MKL. These libraries are recommended if available.
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- ScaLAPACK can be part of ACML (AMD) or cluster MKL (Intel). These libraries are recommended on
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the corresponding machines if available.
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- Recently a [ScaLAPACK installer](http://www.netlib.org/scalapack/scalapack_installer.tgz) has
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been added that simplifies the installation.
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@ -51,29 +55,32 @@ are not supported. CP2K can make use of the mpi_f08 module. If its use is reques
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FFTW can be used to improve FFT speed on a wide range of architectures. It is strongly recommended
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to install and use FFTW3. The current version of CP2K works with FFTW 3.X (pass
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`-DCP2K_USE_FFTW3=ON` to CMake). It can be downloaded from <http://www.fftw.org>
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`-DCP2K_USE_FFTW3=ON` to CMake). It can be downloaded from <http://www.fftw.org>.
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FFTW is also provided by MKL. Pass `-DCP2K_USE_FFTW3_WITH_MKL=ON` to CMake.
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FFTW is also provided by MKL. If you have MKL but still want to use standalone FFTW3, pass
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`-DCP2K_USE_FFTW3_WITH_MKL=ON` to CMake.
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:warning: Note that FFTW must know the Fortran compiler you will use in order to install properly
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(e.g., `export F77=gfortran` before configure if you intend to use gfortran).
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Since CP2K is OpenMP parallelized, the FFTW3 threading library libfftw3_threads (or libfftw3_omp) is
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required. Pass `-DCP2K_ENABLE_FFTW3_THREADS_SUPPORT=ON` or `-DCP2K_ENABLE_FFTW3_OPENMP_SUPPORT=ON`
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Since CP2K is OpenMP parallelized, the FFTW3 threading library libfftw3_omp (or libfftw3_threads) is
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required. Pass `-DCP2K_ENABLE_FFTW3_OPENMP_SUPPORT=ON` or `-DCP2K_ENABLE_FFTW3_THREADS_SUPPORT=ON`
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respectivly to CMake.
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## LIBINT (enables methods including HF exchange)
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- Hartree-Fock exchange requires the LIBINT package to be installed.
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- Hartree-Fock exchange requires the LIBINT package to calculate ERI.
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- Pass `-DCP2K_USE_LIBINT2=ON` to CMake to enable LIBINT.
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- Recommended way to build LIBINT: Download a CP2K-configured LIBINT library from
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[libint-cp2k](https://github.com/cp2k/libint-cp2k). Build and install LIBINT by following the
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instructions provided there. Note that using a library configured for higher maximum angular
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momentum will increase build time and binary size of CP2K binary (assuming static linking).
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- It's always suggested to build LIBINT with toolchain or Spack. If you want to build it yourself,
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download a CP2K-configured LIBINT library from our
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[CP2K server](https://www.cp2k.org/static/downloads/), then build and install LIBINT by following
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the instructions provided [here](https://github.com/cp2k/cp2k/blob/master/tools/libint/README.md).
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Note that using a library configured for higher maximum angular momentum will increase build time
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and binary size of CP2K binary (assuming static linking).
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- CP2K is not hardwired to these provided libraries and any other LIBINT library (version >= 2.5.0)
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should be compatible as long as it was compiled with `--enable-eri=1` and default ordering.
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- Avoid debugging information (`-g` flag) for compiling LIBINT since this will increase library size
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by a large factor.
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- Avoid debugging information (`-g` or `-g2` flag) for compiling LIBINT since this will increase
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library size by a large factor.
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## LIBXSMM (improved performance for matrix multiplication)
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@ -84,8 +91,7 @@ respectivly to CMake.
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## LIBXC (wider choice of xc functionals)
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- The version 5.1.0 (or later) of LIBXC can be downloaded from
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<https://www.tddft.org/programs/libxc>
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- The latest version of LIBXC can be downloaded from <https://gitlab.com/libxc/libxc/-/releases>
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- CP2K does not make use of fourth derivates such that LIBXC may be configured with
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`./configure --disable-lxc <other LIBXC configuration flags>`.
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- During the installation, the directories `$(LIBXC_DIR)/lib` and `$(LIBXC_DIR)/include` are
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@ -233,6 +239,7 @@ greenX - Open-source file format and library. Support for greenX can be enabled
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## TBLITE (semiempirical method)
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- tblite - Light-weight tight-binding framework
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- With tblite you can calculate using GFN2-xTB method.
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- For more information see <https://github.com/tblite/tblite>
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- Pass `-DCP2K_USE_TBLITE=ON` to CMake.
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@ -10,3 +10,29 @@ The bundles can be downloaded from https://www.cp2k.org/static/downloads/.
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docker build -t bundles_img .
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docker run -v "$(pwd)":/mnt bundles_img cp -rv /opt/libint-bundles /mnt/
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```
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## Use pre-built libint-cp2k source to build and install libint
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1. First, ensure `boost` and `eigen3` are installed on your system. For Ubuntu/Debian users, run:
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```
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sudo apt install libboost-dev libeigen3-dev
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```
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For Fedora or RHEL (CRB repo required) users:
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```
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sudo dnf install boost-devel eigen3-devel
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```
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2. Build libint-cp2k with below cmake commands:
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```
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cd /path/to/libint-cp2k
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mkdir build && cd build
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CXXFLAGS="-g1" cmake .. \
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-DCMAKE_INSTALL_PREFIX=/path/to/your/installation \
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-DLIBINT2_INSTALL_LIBDIR=/path/to/your/installation/lib \
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-DLIBINT2_ENABLE_FORTRAN=ON
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make install -j N
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```
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