mirror of
https://github.com/cp2k/cp2k.git
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Remove support for libsmm as it was superseded by libxsmm
This commit is contained in:
Ole Schütt
Ole Schütt
parent
2121b17d64
commit
9d664f589f
6 changed files with 17 additions and 232 deletions
43
INSTALL.md
43
INSTALL.md
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@ -161,20 +161,7 @@ the FFTW3 threading library libfftw3_threads (or libfftw3_omp) is required.
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- `-D__MAX_CONTR=4` (default=2) can be used to compile efficient contraction
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kernels up to l=4, but the build time will increase accordingly.
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### 2h. LIBSMM (optional, improved performance for matrix multiplication)
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- A library for small matrix multiplies can be built from the included source
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(see exts/dbcsr/tools/build_libsmm/README). Usually only the double precision
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real and perhaps complex types are needed. Link to the generated libraries.
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For a couple of architectures, prebuilt LIBSMMs are available at
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<https://www.cp2k.org/static/downloads/libsmm/>.
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- Add `-D__HAS_smm_dnn` to the defines to enable using the double precision
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real library. Similarly use `-D__HAS_smm_snn` for single precision real and
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`-D__HAS_smm_znn` / `-D__HAS_smm_cnn` for double / single precision complex.
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- Add `-D__HAS_smm_vec` to enable the new vectorized interfaces of LIBSMM.
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- If LIBXSMM is available, LIBSMM is not necessary or used (see LIBXSMM section).
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### 2i. LIBXSMM (optional, improved performance for matrix multiplication)
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### 2h. LIBXSMM (optional, improved performance for matrix multiplication)
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- A library for matrix operations and deep learning primitives: <https://github.com/hfp/libxsmm/>.
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- Add `-D__LIBXSMM` to enable it, with suitable include and library paths,
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@ -182,7 +169,7 @@ the FFTW3 threading library libfftw3_threads (or libfftw3_omp) is required.
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and `LIBS += -L${LIBXSMM_DIR}/lib -lxsmmf -lxsmm -ldl`
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- LIBSMM is not used if LIBXSMM is enabled.
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### 2j. CUDA (optional, improved performance on GPU systems)
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### 2i. CUDA (optional, improved performance on GPU systems)
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- Specify OFFLOAD_CC (e.g. `OFFLOAD_CC = nvcc`) and
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OFFLOAD_FLAGS (e.g. `OFFLOAD_FLAGS = -O3 -g -w --std=c++11`) variables.
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@ -206,7 +193,7 @@ the FFTW3 threading library libfftw3_threads (or libfftw3_omp) is required.
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- Use `-D__NO_OFFLOAD_PW` to disable the GPU backend of FFTs
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and associated gather/scatter operations.
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### 2k. LIBXC (optional, wider choice of xc functionals)
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### 2j. LIBXC (optional, wider choice of xc functionals)
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- The version 5.1.0 (or later) of LIBXC can be downloaded from <https://www.tddft.org/programs/libxc>
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- CP2K does not make use of fourth derivates such that LIBXC may be configured
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@ -217,7 +204,7 @@ the FFTW3 threading library libfftw3_threads (or libfftw3_omp) is required.
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and `-L$(LIBXC_DIR)/lib -lxcf03 -lxc` to LIBS.
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- :warning: Note that the deprecated flags `-D__LIBXC2` and `-D__LIBXC3` are ignored.
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### 2l. ELPA (optional, improved performance for diagonalization)
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### 2k. ELPA (optional, improved performance for diagonalization)
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Library ELPA for the solution of the eigenvalue problem
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@ -235,7 +222,7 @@ Library ELPA for the solution of the eigenvalue problem
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- For specific architectures it can be better to install specifically optimized
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kernels (see BG) and/or employ a higher optimization level to compile it.
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### 2m. PEXSI (optional, low scaling SCF method)
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### 2l. PEXSI (optional, low scaling SCF method)
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The Pole EXpansion and Selected Inversion (PEXSI) method requires the PEXSI
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library and two dependencies (ParMETIS or PT-Scotch and SuperLU_DIST).
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@ -267,27 +254,27 @@ METISLIB = -lscotchmetis -lscotch -lscotcherr
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PARMETISLIB = -lptscotchparmetis -lptscotch -lptscotcherr
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```
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### 2n. QUIP (optional, wider range of interaction potentials)
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### 2m. QUIP (optional, wider range of interaction potentials)
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QUIP - QUantum mechanics and Interatomic Potentials Support for QUIP can be
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enabled via the flag `-D__QUIP`.
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For more information see <http://www.libatoms.org>.
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### 2o. PLUMED (optional, enables various enhanced sampling methods)
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### 2n. PLUMED (optional, enables various enhanced sampling methods)
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CP2K can be compiled with PLUMED 2.x (`-D__PLUMED2`).
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See <https://cp2k.org/howto:install_with_plumed> for full instructions.
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### 2p. spglib (optional, crystal symmetries tools)
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### 2o. spglib (optional, crystal symmetries tools)
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A library for finding and handling crystal symmetries
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- The spglib can be downloaded from <https://github.com/atztogo/spglib>
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- For building CP2K with the spglib add `-D__SPGLIB` to DFLAGS
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### 2q. SIRIUS (optional, plane wave calculations)
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### 2p. SIRIUS (optional, plane wave calculations)
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SIRIUS is a domain specific library for electronic structure calculations.
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@ -295,7 +282,7 @@ SIRIUS is a domain specific library for electronic structure calculations.
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- For building CP2K with SIRIUS add `-D__SIRIUS` to DFLAGS.
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- See <https://electronic-structure.github.io/SIRIUS-doc/> for more information.
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### 2r. FPGA (optional, plane wave FFT calculations)
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### 2q. FPGA (optional, plane wave FFT calculations)
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- Use `-D__PW_FPGA` to enable FPGA support for PW (fft) calculations.
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Currently tested only for Intel Stratix 10 and Arria 10 GX1150 FPGAs.
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@ -314,14 +301,14 @@ SIRIUS is a domain specific library for electronic structure calculations.
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aocl linker flags to `LDFLAGS` and aocl libs to `LIBS`.
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- When building FPGA and OFFLOAD together then `-D__NO_OFFLOAD_PW` has to be used.
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### 2s. COSMA (Distributed Communication-Optimal Matrix-Matrix Multiplication Algorithm)
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### 2r. COSMA (Distributed Communication-Optimal Matrix-Matrix Multiplication Algorithm)
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- COSMA is an alternative for the pdgemm routine included in ScaLAPACK.
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The library supports both CPU and GPUs.
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- Add `-D__COSMA` to the DFLAGS to enable support for COSMA.
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- See <https://github.com/eth-cscs/COSMA> for more information.
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### 2t. LibVori (Voronoi Integration for Electrostatic Properties from Electron Density)
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### 2s. LibVori (Voronoi Integration for Electrostatic Properties from Electron Density)
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- LibVori is a library which enables the calculation of electrostatic properties
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(charge, dipole vector, quadrupole tensor, etc.) via integration of the total
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@ -332,7 +319,7 @@ SIRIUS is a domain specific library for electronic structure calculations.
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please see <https://brehm-research.de/bqb> for more information as well as
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the `bqbtool` to inspect BQB files.
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### 2u. ROCM/HIP (Support for AMD GPU)
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### 2t. ROCM/HIP (Support for AMD GPU)
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:warning: **Experimental**, please report any problem.
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@ -363,7 +350,7 @@ should work out of the box on Nvidia hardware as well.
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- Use `-D__OFFLOAD_PROFILING` to turn on the AMD ROC TX and Tracer libray.
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It requires to link `-lroctx64 -lroctracer64`.
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### 2v. OpenCL Devices
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### 2u. OpenCL Devices
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:warning: **Experimental**, please report any problem.
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@ -397,7 +384,7 @@ CP2K's grid backend does not yet support OpenCL devices.
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- Refer to <https://cp2k.github.io/dbcsr/> for more information, e.g.,
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environment variables or how to tune kernels (auto tuned parameters).
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### 2w. matrix-matrix multiplication offloading on GPU using SPLA
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### 2v. matrix-matrix multiplication offloading on GPU using SPLA
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The SPLA library is a hard dependency of SIRIUS but can also be used as a
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standalone library. It provides a generic interface to the blas gemm family with
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@ -154,61 +154,6 @@ CONTAINS
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flags = TRIM(flags)//" pw_fpga_sp"
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#endif
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#if defined(__HAS_smm_vec)
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flags = TRIM(flags)//" smm_vec"
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#endif
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#if defined(__HAS_smm_snn)
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flags = TRIM(flags)//" smm_snn"
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#endif
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#if defined(__HAS_smm_snt)
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flags = TRIM(flags)//" smm_snt"
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#endif
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#if defined(__HAS_smm_stn)
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flags = TRIM(flags)//" smm_stn"
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#endif
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#if defined(__HAS_smm_stt)
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flags = TRIM(flags)//" smm_stt"
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#endif
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#if defined(__HAS_smm_znn)
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flags = TRIM(flags)//" smm_znn"
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#endif
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#if defined(__HAS_smm_znt)
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flags = TRIM(flags)//" smm_znt"
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#endif
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#if defined(__HAS_smm_ztn)
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flags = TRIM(flags)//" smm_ztn"
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#endif
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#if defined(__HAS_smm_ztt)
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flags = TRIM(flags)//" smm_ztt"
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#endif
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#if defined(__HAS_smm_cnn)
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flags = TRIM(flags)//" smm_cnn"
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#endif
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#if defined(__HAS_smm_cnt)
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flags = TRIM(flags)//" smm_cnt"
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#endif
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#if defined(__HAS_smm_ctn)
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flags = TRIM(flags)//" smm_ctn"
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#endif
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#if defined(__HAS_smm_ctt)
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flags = TRIM(flags)//" smm_ctt"
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#endif
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#if defined(__HAS_smm_dnn)
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flags = TRIM(flags)//" smm_dnn"
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#endif
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#if defined(__HAS_smm_dnt)
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flags = TRIM(flags)//" smm_dnt"
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#endif
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#if defined(__HAS_smm_dtn)
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flags = TRIM(flags)//" smm_dtn"
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#endif
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#if defined(__HAS_smm_dtt)
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flags = TRIM(flags)//" smm_dtt"
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#endif
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IF (INDEX(flags, " smm_") > 0) THEN
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flags = TRIM(flags)//" smm"
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END IF
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#if defined(__LIBXSMM)
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flags = TRIM(flags)//" xsmm"
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#endif
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@ -118,7 +118,6 @@ be installed separately by the user.
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| gsl | [GPL](https://www.gnu.org/software/gsl/doc/html/gpl.html) | Yes |
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| hdf5 | [BSD 3-Clause](https://support.hdfgroup.org/ftp/HDF5/releases/COPYING) | Yes |
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| libint | [GPL](https://github.com/evaleev/libint/blob/master/LICENSE) | Yes |
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| libsmm | [GPL](https://github.com/cp2k/cp2k/blob/master/LICENSE) | Yes |
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| libvori | LGPL-3 | Yes |
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| libvdwxc | [GPL](https://gitlab.com/libvdwxc/libvdwxc/blob/master/LICENSE) | Yes |
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| libxc | [MPL](https://gitlab.com/libxc/libxc/blob/master/COPYING) | Yes |
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@ -186,15 +186,7 @@ The --with-PKG options follow the rules:
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--with-scalapack Parallel linear algebra library, needed for parallel
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calculations.
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Default = install
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--with-libsmm CP2K's own small matrix multiplication library. An optimised
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libsmm should increase the code performance. If you set
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--with-libsmm=install, then instead of actually compiling
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the library (which may take a long time), the script will
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try to download a preexisting version from the CP2K website
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that is compatible with your system.
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Default = no
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--with-libxsmm Small matrix multiplication library. If the system architecture
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is x86_64, then LIBXSMM can be used instead of libsmm.
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--with-libxsmm Small matrix multiplication library.
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Default = install
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--with-elpa Eigenvalue SoLvers for Petaflop-Applications library.
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Fast library for large parallel jobs.
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@ -264,7 +256,7 @@ EOF
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tool_list="gcc intel cmake"
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mpi_list="mpich openmpi intelmpi"
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math_list="mkl acml openblas"
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lib_list="fftw libint libxc libsmm libxsmm cosma scalapack elpa plumed \
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lib_list="fftw libint libxc libxsmm cosma scalapack elpa plumed \
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spfft spla ptscotch superlu pexsi quip gsl spglib hdf5 libvdwxc sirius
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libvori"
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package_list="${tool_list} ${mpi_list} ${math_list} ${lib_list}"
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@ -568,9 +560,6 @@ while [ $# -ge 1 ]; do
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--with-scalapack*)
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with_scalapack=$(read_with "${1}")
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;;
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--with-libsmm*)
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with_libsmm=$(read_with "${1}")
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;;
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--with-libxsmm*)
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with_libxsmm=$(read_with "${1}")
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;;
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@ -1,134 +0,0 @@
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#!/bin/bash -e
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# TODO: Review and if possible fix shellcheck errors.
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# shellcheck disable=SC1003,SC1035,SC1083,SC1090
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# shellcheck disable=SC2001,SC2002,SC2005,SC2016,SC2091,SC2034,SC2046,SC2086,SC2089,SC2090
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# shellcheck disable=SC2124,SC2129,SC2144,SC2153,SC2154,SC2155,SC2163,SC2164,SC2166
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# shellcheck disable=SC2235,SC2237
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[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
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SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
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source "${SCRIPT_DIR}"/common_vars.sh
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source "${SCRIPT_DIR}"/tool_kit.sh
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source "${SCRIPT_DIR}"/signal_trap.sh
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source "${INSTALLDIR}"/toolchain.conf
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source "${INSTALLDIR}"/toolchain.env
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[ -f "${BUILDDIR}/setup_libsmm" ] && rm "${BUILDDIR}/setup_libsmm"
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LIBSMM_CFLAGS=''
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LIBSMM_LDFLAGS=''
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LIBSMM_LIBS=''
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! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}"
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cd "${BUILDDIR}"
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case "$with_libsmm" in
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__INSTALL__)
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echo "==================== Installing libsmm ===================="
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pkg_install_dir="${INSTALLDIR}/libsmm"
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install_lock_file="$pkg_install_dir/install_successful"
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if verify_checksums "${install_lock_file}"; then
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echo "libsmm is already installed, skipping it."
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else
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# Here we attempt to determine which precompiled libsmm binary
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# to download, and do that if such binary exists on CP2K web
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# repository. The binary is determined by the arch and
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# libcore values obtained via OpenBLAS prebuild.
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echo "Searching for an optimised libsmm binary from CP2K website"
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case ${OPENBLAS_LIBCORE} in
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haswell)
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libsmm="libsmm_dnn_haswell-2015-11-10.a"
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libsmm_sha256="a1cf9eb1bfb1bd3467024e47173a6e85881c3908961b7bb29f3348af9837018b"
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echo "An optimized libsmm $libsmm is available"
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;;
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ivybridge)
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libsmm="libsmm_dnn_ivybridge-2015-07-02.a"
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libsmm_sha256="ef74fb7339979545f9583d9ecab52c640c4f98f9dd49f98d2b4580304d5fcf60"
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echo "An optimized libsmm $libsmm is available"
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;;
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nehalem)
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libsmm="libsmm_dnn_nehalem-2015-07-02.a"
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libsmm_sha256="cc7e8c6623055fc6bc032dfda2d08b2201a8d86577ab72c3f66bee9b86cbebe9"
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echo "An optimized libsmm $libsmm is available"
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;;
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sandybridge)
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libsmm="libsmm_dnn_sandybridge-2015-11-10.a"
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libsmm_sha256="56ffdafa715554ec87f20ff1e0150450209a7635b47b8a5b81970e88ec67687c"
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echo "An optimized libsmm $libsmm is available"
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;;
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*)
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echo "No optimised binary found ..."
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echo "Searching for a generic libsmm binary from CP2K website"
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if [ "${OPENBLAS_ARCH}" = "x86_64" ]; then
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libsmm="libsmm_dnn_x86_64-latest.a"
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libsmm_sha256="dd58aee2bc5505e23b0761835bf2b9a90e5f050c6708ef68c5028373970673f8"
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echo "A generic libsmm $libsmm is available."
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echo "Consider building and contributing to CP2K an optimized"
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echo "libsmm for your $OPENBLAS_ARCH $OPENBLAS_LIBCORE using"
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echo "the toolkit in tools/build_libsmm provided in cp2k package"
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fi
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;;
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esac
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# we know what to get, proceed with install
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if [ "x$libsmm" != "x" ]; then
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if [ -f $libsmm ]; then
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echo "$libsmm has already been downloaded."
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else
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download_pkg ${DOWNLOADER_FLAGS} $libsmm_sha256 https://www.cp2k.org/static/downloads/libsmm/$libsmm
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fi
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# install manually
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! [ -d "${pkg_install_dir}/lib" ] && mkdir -p "${pkg_install_dir}/lib"
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cp $libsmm "${pkg_install_dir}/lib"
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ln -sf "${pkg_install_dir}/lib/$libsmm" "${pkg_install_dir}/lib/libsmm_dnn.a"
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else
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echo "No libsmm is available"
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echo "Consider building an optimized libsmm on your system yourself"
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echo "using the toolkid in tools/build_libsmm provided in cp2k package"
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cat << EOF > "${BUILDDIR}/setup_libsmm"
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with_libsmm="__DONTUSE__"
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EOF
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exit 0
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fi
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write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage4/$(basename ${SCRIPT_NAME})"
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fi
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LIBSMM_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'"
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;;
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__SYSTEM__)
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echo "==================== Finding Libsmm from system paths ===================="
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check_lib -lsmm_dnn "libsmm"
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add_lib_from_paths LIBSMM_LDFLAGS "libsmm_dnn.*" $LIB_PATHS
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;;
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__DONTUSE__) ;;
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*)
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echo "==================== Linking Libsmm to user paths ===================="
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pkg_install_dir="$with_libsmm"
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check_dir "${pkg_install_dir}/lib"
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LIBSMM_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'"
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;;
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esac
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if [ "$with_libsmm" != "__DONTUSE__" ]; then
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LIBSMM_LIBS="-lsmm_dnn"
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if [ "$with_libsmm" != "__SYSTEM__" ]; then
|
||||
cat << EOF > "${BUILDDIR}/setup_libsmm"
|
||||
prepend_path LD_LIBRARY_PATH "${pkg_install_dir}/lib"
|
||||
prepend_path LD_RUN_PATH "${pkg_install_dir}/lib"
|
||||
prepend_path LIBRARY_PATH "${pkg_install_dir}/lib"
|
||||
EOF
|
||||
cat "${BUILDDIR}/setup_libsmm" >> $SETUPFILE
|
||||
fi
|
||||
cat << EOF >> "${BUILDDIR}/setup_libsmm"
|
||||
export LIBSMM_LDFLAGS="${LIBSMM_LDFLAGS}"
|
||||
export LIBSMM_LIBS="${LIBSMM_LIBS}"
|
||||
export CP_DFLAGS="\${CP_DFLAGS} IF_VALGRIND(|-D__HAS_smm_dnn)"
|
||||
export CP_LDFLAGS="\${CP_LDFLAGS} ${LIBSMM_LDFLAGS}"
|
||||
export CP_LIBS="IF_VALGRIND(|${LIBSMM_LIBS}) \${CP_LIBS}"
|
||||
EOF
|
||||
fi
|
||||
|
||||
load "${BUILDDIR}/setup_libsmm"
|
||||
write_toolchain_env "${INSTALLDIR}"
|
||||
|
||||
cd "${ROOTDIR}"
|
||||
report_timing "libsmm"
|
||||
|
|
@ -6,7 +6,6 @@
|
|||
# shellcheck disable=SC2124,SC2129,SC2144,SC2153,SC2154,SC2155,SC2163,SC2164,SC2166
|
||||
# shellcheck disable=SC2235,SC2237
|
||||
|
||||
./scripts/stage4/install_libsmm.sh
|
||||
./scripts/stage4/install_libxsmm.sh
|
||||
./scripts/stage4/install_scalapack.sh
|
||||
./scripts/stage4/install_cosma.sh
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue