CP2K-2024.2 发布了 - 计算化学公社

install_cp2k_toolchain.sh [options]
OPTIONS:
-h, --help Show this message.
-j <n> Number of processors to use for compilation, if
this option is not present, then the script
automatically tries to determine the number of
processors you have and try to use all of the
processors.
--no-check-certificate If you encounter "certificate verification" errors
from wget or ones saying that "common name doesn't
match requested host name" while at tarball downloading
stage, then the recommended solution is to install
the newest wget release. Alternatively, you can use
this option to bypass the verification and proceed with
the download. Security wise this should still be okay
as the installation script will check file checksums
after every tarball download. Nevertheless use this
option at your own risk.
--install-all This option will set value of all --with-PKG
options to "install". You can selectively set
--with-PKG to another value again by having the
--with-PKG option placed AFTER this option on the
command line.
--mpi-mode Selects which MPI flavour to use. Available options
are: mpich, openmpi, intelmpi, and no. By selecting "no",
MPI is not supported and disabled. By default the script
will try to determine the flavour based on the MPI library
currently available in your system path. For CRAY (CLE)
systems, the default flavour is mpich. Note that explicitly
setting --with-mpich, --with-openmpi or --with-intelmpi
options to values other than no will also switch --mpi-mode
to the respective mode.
--math-mode Selects which core math library to use. Available options
are: acml, cray, mkl, and openblas. The option "cray"
corresponds to cray libsci, and is the default for CRAY
(CLE) systems. For non-CRAY systems, if env variable MKLROOT
exists then mkl will be default, otherwise openblas is the
default option. Explicitly setting --with-acml, --with-mkl,
or --with-openblas options will switch --math-mode to the
respective modes.
--gpu-ver Selects the GPU architecture for which to compile. Available
options are: K20X, K40, K80, P100, V100, Mi50, Mi100, Mi250,
and no.
This setting determines the value of nvcc's '-arch' flag.
Default = no.
--libint-lmax Maximum supported angular momentum by libint.
Higher values will increase build time and library size.
Default = 5
--log-lines Number of log file lines dumped in case of a non-zero exit code.
Default = 200
--target-cpu Compile for the specified target CPU (e.g. haswell or generic), i.e.
do not optimize for the actual host system which is the default (native)
--no-arch-files Do not generate arch files
--dry-run Write only config files, but don't actually build packages.
The --enable-FEATURE options follow the rules:
--enable-FEATURE=yes Enable this particular feature
--enable-FEATURE=no Disable this particular feature
--enable-FEATURE The option keyword alone is equivalent to
--enable-FEATURE=yes
--enable-cuda Turn on GPU (CUDA) support (can be combined
with --enable-opencl).
Default = no
--enable-hip Turn on GPU (HIP) support.
Default = no
--enable-opencl Turn on OpenCL (GPU) support. Requires the OpenCL
development packages and runtime. If combined with
--enable-cuda, OpenCL alongside of CUDA is used.
Default = no
--enable-cray Turn on or off support for CRAY Linux Environment
(CLE) manually. By default the script will automatically
detect if your system is CLE, and provide support
accordingly.
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-ninja Ninja 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-libgrpp libgrpp, library for the evaluation of ECP integrals, needed
for any calculations with semi-local ECP pseudopotentials
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-deepmd Enable interface to DeePMD-kit 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
--with-dftd4 Enable the DFTD4 package by Grimme
This package requires cmake, ninja
Default = install

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