结合spack与toolchain的cp2k-2023.2+hip编译 - 计算化学公社

sed -i "s# -L'/home/yizeyi18/soft/spack/opt/spack/linux-ubuntu22.04-zen3/gcc-11.3.0/hdf5-1.14.1-2-lukybmccqlutezh7y2df5kea4g335n5z/lib' -Wl,-rpath,'/home/yizeyi18/soft/spack/opt/spack/linux-ubuntu22.04-zen3/gcc-11.3.0/hdf5-1.14.1-2-lukybmccqlutezh7y2df5kea4g335n5z/lib' -L'/opt/OpenBLAS/lib' -Wl,-rpath,'/opt/OpenBLAS/lib'# -L'/opt/OpenBLAS/lib' -Wl,-rpath,'/opt/OpenBLAS/lib'#g" local_hip.*
sed -i "s# -L'/opt/OpenBLAS/lib' -Wl,-rpath,'/opt/OpenBLAS/lib'# -L'/home/yizeyi18/soft/spack/opt/spack/linux-ubuntu22.04-zen3/gcc-11.3.0/hdf5-1.14.1-2-lukybmccqlutezh7y2df5kea4g335n5z/lib' -Wl,-rpath,'/home/yizeyi18/soft/spack/opt/spack/linux-ubuntu22.04-zen3/gcc-11.3.0/hdf5-1.14.1-2-lukybmccqlutezh7y2df5kea4g335n5z/lib' -L'/opt/OpenBLAS/lib' -Wl,-rpath,'/opt/OpenBLAS/lib'#g" local_hip.*
sed -i "s# -I'/home/yizeyi18/soft/fftw/include' -I'/home/yizeyi18/soft/spack/opt/spack/linux-ubuntu22.04-zen3/gcc-11.3.0/pexsi-1.2.0-uhe5ctqqhgj7vplofqyhqfgbksfop2kl/include'# -I'/home/yizeyi18/soft/fftw/include'#g" local_hip.*
sed -i "s# -I'/home/yizeyi18/soft/fftw/include'# -I'/home/yizeyi18/soft/fftw/include' -I'/home/yizeyi18/soft/spack/opt/spack/linux-ubuntu22.04-zen3/gcc-11.3.0/pexsi-1.2.0-uhe5ctqqhgj7vplofqyhqfgbksfop2kl/include'#g" local_hip.*

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sed -i 's/check_dir "${pkg_install_dir}\/lib64"/\#check_dir "${pkg_install_dir}\/lib64"/g' /home/yizeyi18/soft/cp2k-2023.2/tools/toolchain/scripts/stage8/install_sirius.sh

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sed -i 's/-Werror //g' local_hip.*
sed -i 's/-Werror=unused-parameter //g' local_hip.*

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./configure CXX=hipcc CXXFLAGS="-I/opt/rocm-4.0.0/hip/include/ -I/opt/rocm-4.0.0/rocblas/inlcude -g" CC=hipcc CFLAGS="-I/opt/rocm-4.0.0/hip/include/ -I/opt/rocm-4.0.0/rocblas/include -g" LIBS="-L/opt/rocm-4.0.0/rocblas/lib" --enable-option-checking=fatal --with-mpi=0 FC=gfortran FCFLAGS="-g -LPATH_TO_YOUR_LAPACK_INSTALLATION -lopenblas -llapack" --disable-sse --disable-sse-assembly --disable-avx --disable-avx2 --disable-avx512 --enable-AMD-gpu --enable-single-precision

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./install_cp2k_toolchain.sh --math-mode=mkl --with-gcc=install --with-openmpi=install --with-quip=install --with-plumed=install

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The --with-PKG options follow the rules:
--with-PKG=install Will download the package in \$PWD/build and
install the library package in \$PWD/install.
--with-PKG=system The script will then try to find the required
libraries of the package from the system path
variables such as PATH, LD_LIBRARY_PATH and
CPATH etc.
--with-PKG=no Do not use the package.
--with-PKG=<path> The package will be assumed to be installed in
the given <path>, and be linked accordingly.
--with-PKG The option keyword alone will be equivalent to
--with-PKG=install
--with-gcc The GCC compiler to use to compile CP2K.
Default = system
--with-intel Use the Intel compiler to compile CP2K.
Default = system
--with-intel-classic Use the classic Intel compiler to compile CP2K.
Default = no
--with-cmake Cmake utilities
Default = install
--with-openmpi OpenMPI, important if you want a parallel version of CP2K.
Default = system
--with-mpich MPICH, MPI library like OpenMPI. one should
use only one of OpenMPI, MPICH or Intel MPI.
Default = system
--with-mpich-device Select the MPICH device, implies the use of MPICH as MPI library
Default = ch4
--with-intelmpi Intel MPI, MPI library like OpenMPI. one should
use only one of OpenMPI, MPICH or Intel MPI.
Default = system
--with-libxc libxc, exchange-correlation library. Needed for
QuickStep DFT and hybrid calculations.
Default = install
--with-libint libint, library for evaluation of two-body molecular
integrals, needed for hybrid functional calculations
Default = install
--with-fftw FFTW3, library for fast fourier transform
Default = install
--with-acml AMD core maths library, which provides LAPACK and BLAS
Default = system
--with-mkl Intel Math Kernel Library, which provides LAPACK, and BLAS.
If MKL's FFTW3 interface is suitable (no FFTW-MPI support),
it replaces the FFTW library. If the ScaLAPACK component is
found, it replaces the one specified by --with-scalapack.
Default = system
--with-openblas OpenBLAS is a free high performance LAPACK and BLAS library,
the successor to GotoBLAS.
Default = install
--with-scalapack Parallel linear algebra library, needed for parallel
calculations.
Default = install
--with-libxsmm Small matrix multiplication library.
Default = install
--with-elpa Eigenvalue SoLvers for Petaflop-Applications library.
Fast library for large parallel jobs.
Default = install
--with-cusolvermp NVIDIA cusolverMp: CUDA library for distributed dense linear algebra.
Default = no
--with-ptscotch PT-SCOTCH, only used if PEXSI is used
Default = no
--with-superlu SuperLU DIST, used only if PEXSI is used
Default = no
--with-pexsi Enable interface to PEXSI library
Default = no
--with-quip Enable interface to QUIP library
Default = no
--with-plumed Enable interface to the PLUMED library.
Default = no
--with-sirius Enable interface to the plane wave SIRIUS library.
This package requires: gsl, libspg, elpa, scalapack, hdf5 and libxc.
Default = install
--with-gsl Enable the gnu scientific library (required for PLUMED and SIRIUS)
Default = install
--with-libvdwxc Enable support of Van der Waals interactions in SIRIUS. Support provided by libvdwxc
Default = install
--with-spglib Enable the spg library (search of symmetry groups)
This package depends on cmake.
Default = install
--with-hdf5 Enable the hdf5 library (used by the sirius library)
Default = install
--with-spfft Enable the spare fft used in SIRIUS (hard dependency)
Default = install
--with-spla Enable the Specialized Parallel Linear Algebra library (required by SIRIUS)
Default = install
--with-cosma Enable cosma as a replacement for scalapack matrix multiplication
Default = install
--with-libvori Enable libvori for the Voronoi integration (and the BQB compressed trajectory format)
Default = install
--with-libtorch Enable libtorch the machine learning framework needed for NequIP and Allegro
Default = no

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