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install_cp2k_toolchain.sh
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#!/bin/bash -e
# TODO: Review and if possible fix shellcheck errors.
# shellcheck disable=all
[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
# +---------------------------------------------------------------------------+
# | CP2K: A general program to perform molecular dynamics simulations |
# | Copyright 2000-2022 CP2K developers group <https://cp2k.org> |
# | |
# | SPDX-License-Identifier: GPL-2.0-or-later |
# +---------------------------------------------------------------------------+
#
#
# *****************************************************************************
#> \brief This script will compile and install or link existing tools and
#> libraries CP2K depends on and generate a set of ARCH files which
#> can be used to compile CP2K
#> \history Created on Friday, 2016/02/05
# Update for Intel (17.01.2022, MK)
#> \author Lianheng Tong (ltong) [email protected]
# *****************************************************************************
# ------------------------------------------------------------------------
# Work directories and used files
# ------------------------------------------------------------------------
export ROOTDIR="${PWD}"
export SCRIPTDIR="${ROOTDIR}/scripts"
export BUILDDIR="${ROOTDIR}/build"
export INSTALLDIR="${ROOTDIR}/install"
export SETUPFILE="${INSTALLDIR}/setup"
export SHA256_CHECKSUM="${SCRIPTDIR}/checksums.sha256"
export ARCH_FILE_TEMPLATE="${SCRIPTDIR}/arch_base.tmpl"
# ------------------------------------------------------------------------
# Make a copy of all options for $SETUPFILE
# ------------------------------------------------------------------------
TOOLCHAIN_OPTIONS="$@"
# ------------------------------------------------------------------------
# Load common variables and tools
# ------------------------------------------------------------------------
source "${SCRIPTDIR}"/common_vars.sh
source "${SCRIPTDIR}"/tool_kit.sh
# ------------------------------------------------------------------------
# Documentation
# ------------------------------------------------------------------------
show_help() {
cat << EOF
This script will help you compile and install, or link libraries
CP2K depends on and setup a set of ARCH files that you can use
to compile CP2K.
USAGE:
$(basename $SCRIPT_NAME) [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 Use the GNU compiler to build CP2K.
Default = system
--with-intel Use the Intel compiler to build CP2K.
Default = system
--with-ifx Use the new Intel Fortran compiler ifx instead of ifort to compile CP2K.
Default = no
--with-amd Use the AMD compiler to build CP2K.
Default = system
--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, libxc and pugixml
Default = install
--with-pugixml Enable support for XML parsing using the pugixml library.
This library is required by SIRIUS.
Default = no (unless a SIRIUS installation is requested)
--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-libsmeagol Enable interface to SMEAGOL NEGF library
Default = no
--with-dftd4 Enable the DFTD4 package by Grimme
This package requires cmake, ninja
Default = install
FURTHER INSTRUCTIONS
All packages to be installed locally will be downloaded and built inside
./build, and then installed into package specific directories inside
./install.
Both ./build and ./install are safe to delete, as they contain
only the files and directories that are generated by this script. However,
once all the packages are installed, and you compile CP2K using the arch
files provided by this script, then you must keep ./install in exactly
the same location as it was first created, as it contains tools and libraries
your version of CP2K binary will depend on.
It should be safe to terminate running of this script in the middle of a
build process. The script will know if a package has been successfully
installed, and will just carry on and recompile and install the last
package it is working on. This is true even if you lose the content of
the entire ./build directory.
+----------------------------------------------------------------+
| YOU SHOULD ALWAYS SOURCE ./install/setup BEFORE YOU RUN CP2K |
| COMPILED WITH THIS TOOLCHAIN |
+----------------------------------------------------------------+
EOF
}
# ------------------------------------------------------------------------
# PACKAGE LIST: register all new dependent tools and libs here. Order
# is important, the first in the list gets installed first
# ------------------------------------------------------------------------
tool_list="gcc intel amd cmake ninja"
mpi_list="mpich openmpi intelmpi"
math_list="mkl acml openblas"
lib_list="fftw libint libxc libgrpp libxsmm cosma scalapack elpa cusolvermp plumed \
spfft spla ptscotch superlu pexsi quip gsl spglib hdf5 libvdwxc sirius
libvori libtorch deepmd dftd4 pugixml libsmeagol"
package_list="${tool_list} ${mpi_list} ${math_list} ${lib_list}"
# ------------------------------------------------------------------------
# first set everything to __DONTUSE__
for ii in ${package_list}; do
eval with_${ii}="__DONTUSE__"
done
# ------------------------------------------------------------------------
# Work out default settings
# ------------------------------------------------------------------------
# tools to turn on by default:
with_gcc="__SYSTEM__"
# libs to turn on by default, the math and mpi libraries are chosen by there respective modes:
with_fftw="__INSTALL__"
with_libint="__INSTALL__"
with_libgrpp="__INSTALL__"
with_libxsmm="__INSTALL__"
with_libxc="__INSTALL__"
with_scalapack="__INSTALL__"
# default math library settings, MATH_MODE picks the math library
# to use, and with_* defines the default method of installation if it
# is picked. For non-CRAY systems defaults to mkl if $MKLROOT is
# available, otherwise defaults to openblas
if [ "${MKLROOT}" ]; then
export MATH_MODE="mkl"
with_mkl="__SYSTEM__"
else
export MATH_MODE="openblas"
fi
with_acml="__SYSTEM__"
with_openblas="__INSTALL__"
# SIRIUS is activated by default
with_sirius="__INSTALL__"
with_gsl="__DONTUSE__"
with_spglib="__INSTALL__"
with_hdf5="__DONTUSE__"
with_elpa="__INSTALL__"
with_cusolvermp="__DONTUSE__"
with_libvdwxc="__DONTUSE__"
with_spfft="__DONTUSE__"
with_spla="__DONTUSE__"
with_cosma="__INSTALL__"
with_libvori="__INSTALL__"
with_libtorch="__DONTUSE__"
with_ninja="__DONTUSE__"
with_dftd4="__DONTUSE__"
with_libsmeagol="__DONTUSE__"
# for MPI, we try to detect system MPI variant
if (command -v mpiexec > /dev/null 2>&1); then
# check if we are dealing with openmpi, mpich or intelmpi
if (mpiexec --version 2>&1 | grep -s -q "HYDRA"); then
echo "MPI is detected and it appears to be MPICH"
export MPI_MODE="mpich"
with_mpich="__SYSTEM__"
elif (mpiexec --version 2>&1 | grep -s -q "OpenRTE"); then
echo "MPI is detected and it appears to be OpenMPI 4 (or older)"
export MPI_MODE="openmpi"
with_openmpi="__SYSTEM__"
elif (mpiexec --version 2>&1 | grep -s -q "Open MPI"); then
echo "MPI is detected and it appears to be OpenMPI 5"
export MPI_MODE="openmpi"
with_openmpi="__SYSTEM__"
elif (mpiexec --version 2>&1 | grep -s -q "Intel"); then
echo "MPI is detected and it appears to be Intel MPI"
with_gcc="__DONTUSE__"
with_amd="__DONTUSE__"
with_intel="__SYSTEM__"
with_intelmpi="__SYSTEM__"
export MPI_MODE="intelmpi"
else # default to mpich
echo "MPI is detected and defaults to MPICH"
export MPI_MODE="mpich"
with_mpich="__SYSTEM__"
fi
else
report_warning $LINENO "No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested)."
export MPI_MODE="no"
fi
# default enable options
dry_run="__FALSE__"
no_arch_files="__FALSE__"
enable_tsan="__FALSE__"
enable_opencl="__FALSE__"
enable_cuda="__FALSE__"
enable_hip="__FALSE__"
export with_ifx="no"
export GPUVER="no"
export MPICH_DEVICE="ch4"
export TARGET_CPU="native"
# default for libint
export LIBINT_LMAX="5"
# default for log file dump size
export LOG_LINES="200"
# defaults for CRAY Linux Environment
if [ "${CRAY_LD_LIBRARY_PATH}" ]; then
enable_cray="__TRUE__"
export MATH_MODE="cray"
# Default MPI used by CLE is assumed to be MPICH, in any case
# do not use the installers for the MPI libraries
with_mpich="__DONTUSE__"
with_openmpi="__DONTUSE__"
with_intelmpi="__DONTUSE__"
export MPI_MODE="mpich"
# set default value for some installers appropriate for CLE
with_gcc="__DONTUSE__"
with_amd="__DONTUSE__"
with_intel="__DONTUSE__"
with_fftw="__SYSTEM__"
with_scalapack="__DONTUSE__"
else
enable_cray="__FALSE__"
fi
# ------------------------------------------------------------------------
# parse user options
# ------------------------------------------------------------------------
while [ $# -ge 1 ]; do
case ${1} in
-j)
case "${2}" in
-*)
export NPROCS_OVERWRITE="$(get_nprocs)"
;;
[0-9]*)
shift
export NPROCS_OVERWRITE="${1}"
;;
*)
report_error ${LINENO} \
"The -j flag can only be followed by an integer number, found ${2}."
exit 1
;;
esac
;;
-j[0-9]*)
export NPROCS_OVERWRITE="${1#-j}"
;;
--no-check-certificate)
export DOWNLOADER_FLAGS="--no-check-certificate"
;;
--install-all)
# set all package to the default installation status
for ii in ${package_list}; do
if [ "${ii}" != "intel" ] &&
[ "${ii}" != "intelmpi" ] &&
[ "${ii}" != "amd" ] && [ "${ii}" != "libsmeagol" ]; then
eval with_${ii}="__INSTALL__"
fi
done
# Use MPICH as default
export MPI_MODE="mpich"
;;
--mpi-mode=*)
user_input="${1#*=}"
case "$user_input" in
mpich)
export MPI_MODE="mpich"
;;
openmpi)
export MPI_MODE="openmpi"
;;
intelmpi)
export MPI_MODE="intelmpi"
;;
no)
export MPI_MODE="no"
;;
*)
report_error ${LINENO} \
"--mpi-mode currently only supports openmpi, mpich, intelmpi and no as options"
exit 1
;;
esac
;;
--math-mode=*)
user_input="${1#*=}"
case "$user_input" in
cray)
export MATH_MODE="cray"
;;
mkl)
export MATH_MODE="mkl"
;;
acml)
export MATH_MODE="acml"
;;
openblas)
export MATH_MODE="openblas"
;;
*)
report_error ${LINENO} \
"--math-mode currently only supports mkl, acml, and openblas as options"
;;
esac
;;
--gpu-ver=*)
user_input="${1#*=}"
case "${user_input}" in
K20X | K40 | K80 | P100 | V100 | A100 | H100 | A40 | Mi50 | Mi100 | Mi250 | no)
export GPUVER="${user_input}"
;;
*)
report_error ${LINENO} \
"--gpu-ver currently only supports K20X, K40, K80, P100, V100, A100, H100, A40, Mi50, Mi100, Mi250, and no as options"
exit 1
;;
esac
;;
--target-cpu=*)
user_input="${1#*=}"
export TARGET_CPU="${user_input}"
;;
--log-lines=*)
user_input="${1#*=}"
export LOG_LINES="${user_input}"
;;
--libint-lmax=*)
user_input="${1#*=}"
export LIBINT_LMAX="${user_input}"
;;
--no-arch-files)
no_arch_files="__TRUE__"
;;
--dry-run)
dry_run="__TRUE__"
;;
--enable-tsan*)
enable_tsan=$(read_enable $1)
if [ "${enable_tsan}" = "__INVALID__" ]; then
report_error "invalid value for --enable-tsan, please use yes or no"
exit 1
fi
;;
--enable-cuda*)
enable_cuda=$(read_enable $1)
if [ $enable_cuda = "__INVALID__" ]; then
report_error "invalid value for --enable-cuda, please use yes or no"
exit 1
fi
;;
--enable-hip*)
enable_hip=$(read_enable $1)
if [ "${enable_hip}" = "__INVALID__" ]; then
report_error "invalid value for --enable-hip, please use yes or no"
exit 1
fi
;;
--enable-opencl*)
enable_opencl=$(read_enable $1)
if [ $enable_opencl = "__INVALID__" ]; then
report_error "invalid value for --enable-opencl, please use yes or no"
exit 1
fi
;;
--enable-cray*)
enable_cray=$(read_enable $1)
if [ "${enable_cray}" = "__INVALID__" ]; then
report_error "invalid value for --enable-cray, please use yes or no"
exit 1
fi
;;
--with-gcc*)
with_gcc=$(read_with "${1}")
;;
--with-cmake*)
with_cmake=$(read_with "${1}")
;;
--with-ninja*)
with_ninja=$(read_with "${1}")
;;
--with-mpich-device=*)
user_input="${1#*=}"
export MPICH_DEVICE="${user_input}"
export MPI_MODE=mpich
;;
--with-mpich*)
with_mpich=$(read_with "${1}")
if [ "${with_mpich}" != "__DONTUSE__" ]; then
export MPI_MODE=mpich
fi
;;
--with-openmpi*)
with_openmpi=$(read_with "${1}")
if [ "${with_openmpi}" != "__DONTUSE__" ]; then
export MPI_MODE=openmpi
fi
;;
--with-intelmpi*)
with_intelmpi=$(read_with "${1}" "__SYSTEM__")
if [ "${with_intelmpi}" != "__DONTUSE__" ]; then
export MPI_MODE=intelmpi
fi
;;
--with-amd*)
with_amd=$(read_with "${1}" "__SYSTEM__")
;;
--with-ifx*)
with_ifx=$(read_with "${1}" "yes")
;;
--with-intel*)
with_intel=$(read_with "${1}" "__SYSTEM__")
;;
--with-libint*)
with_libint=$(read_with "${1}")
;;
--with-libxc*)
with_libxc=$(read_with "${1}")
;;
--with-libgrpp*)
with_libgrpp=$(read_with "${1}")
;;
--with-fftw*)
with_fftw=$(read_with "${1}")
;;
--with-mkl*)
with_mkl=$(read_with "${1}" "__SYSTEM__")
if [ "${with_mkl}" != "__DONTUSE__" ]; then
export MATH_MODE="mkl"
fi
;;
--with-acml*)
with_acml=$(read_with "${1}")
if [ "${with_acml}" != "__DONTUSE__" ]; then
export MATH_MODE="acml"
fi
;;
--with-openblas*)
with_openblas=$(read_with "${1}")
if [ "${with_openblas}" != "__DONTUSE__" ]; then
export MATH_MODE="openblas"
fi
;;
--with-scalapack*)
with_scalapack=$(read_with "${1}")
;;
--with-libxsmm*)
with_libxsmm=$(read_with "${1}")
;;
--with-elpa*)
with_elpa=$(read_with "${1}")
;;
--with-cusolvermp*)
with_cusolvermp=$(read_with "${1}")
;;
--with-ptscotch*)
with_ptscotch=$(read_with "${1}")
;;
--with-superlu*)
with_superlu=$(read_with "${1}")
;;
--with-pexsi*)
with_pexsi=$(read_with "${1}")
;;
--with-quip*)
with_quip=$(read_with "${1}")
;;
--with-deepmd*)
with_deepmd=$(read_with $1)
;;
--with-plumed*)
with_plumed=$(read_with "${1}")
;;
--with-sirius*)
with_sirius=$(read_with "${1}")
;;
--with-pugixml*)
with_pugixml=$(read_with "${1}")
;;
--with-gsl*)
with_gsl=$(read_with "${1}")
;;
--with-spglib*)
with_spglib=$(read_with "${1}")
;;
--with-hdf5*)
with_hdf5=$(read_with "${1}")
;;
--with-libvdwxc*)
with_libvdwxc=$(read_with "${1}")
;;
--with-spfft*)
with_spfft=$(read_with "${1}")
;;
--with-cosma*)
with_cosma=$(read_with "${1}")
;;
--with-libvori*)
with_libvori=$(read_with "${1}")
;;
--with-libtorch*)
with_libtorch=$(read_with "${1}")
;;
--with-spla*)
with_spla=$(read_with "${1}")
;;
--with-dftd4*)
with_dftd4=$(read_with "${1}")
;;
--with-libsmeagol*)
with_libsmeagol=$(read_with "${1}")
;;
--help*)
show_help
exit 0
;;
-h*)
show_help
exit 0
;;
*)
report_error "Unknown flag: $1"
exit 1
;;
esac
shift
done
# consolidate settings after user input
export ENABLE_TSAN="${enable_tsan}"
export ENABLE_CUDA="${enable_cuda}"
export ENABLE_HIP="${enable_hip}"
export ENABLE_OPENCL="${enable_opencl}"
export ENABLE_CRAY="${enable_cray}"
# ------------------------------------------------------------------------
# Check and solve known conflicts before installations proceed
# ------------------------------------------------------------------------
# Compiler conflicts
if [ "${with_intel}" != "__DONTUSE__" ] && [ "${with_gcc}" = "__INSTALL__" ]; then
echo "You have chosen to use the Intel compiler, therefore the installation of the GNU compiler will be skipped."
with_gcc="__SYSTEM__"
fi
if [ "${with_amd}" != "__DONTUSE__" ] && [ "${with_gcc}" = "__INSTALL__" ]; then
echo "You have chosen to use the AMD compiler, therefore the installation of the GNU compiler will be skipped."
with_gcc="__SYSTEM__"
fi
if [ "${with_amd}" != "__DONTUSE__" ] && [ "${with_intel}" != "__DONTUSE__" ]; then
report_error "You have chosen to use the AMD and the Intel compiler. Select only one compiler."
exit 1
fi
# MPI library conflicts
if [ "${MPI_MODE}" = "no" ]; then
if [ "${with_scalapack}" != "__DONTUSE__" ]; then
echo "Not using MPI, so scalapack is disabled."
with_scalapack="__DONTUSE__"
fi
if [ "${with_elpa}" != "__DONTUSE__" ]; then
echo "Not using MPI, so ELPA is disabled."
with_elpa="__DONTUSE__"
fi
if [ "${with_pexsi}" != "__DONTUSE__" ]; then
echo "Not using MPI, so PEXSI is disabled."
with_pexsi="__DONTUSE__"
fi
if [ "${with_sirius}" != "__DONTUSE__" ]; then
echo "Not using MPI, so SIRIUS is disabled"
with_sirius="__DONTUSE__"
fi
if [ "${with_spfft}" != "__DONTUSE__" ]; then
echo "Not using MPI, so spfft is disabled"
with_spfft="__DONTUSE__"
fi
if [ "${with_spla}" != "__DONTUSE__" ]; then
echo "Not using MPI, so spla is disabled"
with_spla="__DONTUSE__"
fi
if [ "${with_cosma}" != "__DONTUSE__" ]; then
echo "Not using MPI, so cosma is disabled"
with_cosma="__DONTUSE__"
fi
else
# if gcc is installed, then mpi needs to be installed too
if [ "${with_gcc}" = "__INSTALL__" ]; then
echo "You have chosen to install the GNU compiler, therefore MPI libraries have to be installed too"
case ${MPI_MODE} in
mpich)
with_mpich="__INSTALL__"
with_openmpi="__DONTUSE__"
;;
openmpi)
with_mpich="__DONTUSE__"
with_openmpi="__INSTALL__"
;;
esac
echo "and the use of the Intel compiler and Intel MPI will be disabled."
with_intel="__DONTUSE__"
with_intelmpi="__DONTUSE__"
fi
# Enable only one MPI implementation
case ${MPI_MODE} in
mpich)
with_openmpi="__DONTUSE__"
with_intelmpi="__DONTUSE__"
;;
openmpi)
with_mpich="__DONTUSE__"
with_intelmpi="__DONTUSE__"
;;
intelmpi)
with_mpich="__DONTUSE__"
with_openmpi="__DONTUSE__"
;;
esac
fi
# If CUDA or HIP are enabled, make sure the GPU version has been defined.
if [ "${ENABLE_CUDA}" = "__TRUE__" ] || [ "${ENABLE_HIP}" = "__TRUE__" ]; then
if [ "${GPUVER}" = "no" ]; then
report_error "Please choose GPU architecture to compile for with --gpu-ver"
exit 1
fi
fi
# If OpenCL is enabled, make sure LIBXSMM is enabled as well.
if [ "${ENABLE_OPENCL}" = "__TRUE__" ]; then
if [ "${with_libxsmm}" = "__DONTUSE__" ]; then
report_error "LIBXSMM is necessary for the OpenCL backend (--with-libxsmm)"
exit 1
fi
fi
# PEXSI and its dependencies
if [ "${with_pexsi}" = "__DONTUSE__" ]; then
if [ "${with_ptscotch}" != "__DONTUSE__" ]; then
echo "Not using PEXSI, so PT-Scotch is disabled."
with_ptscotch="__DONTUSE__"
fi
if [ "${with_superlu}" != "__DONTUSE__" ]; then
echo "Not using PEXSI, so SuperLU-DIST is disabled."
with_superlu="__DONTUSE__"
fi
elif [ "${with_pexsi}" = "__INSTALL__" ]; then
[ "${with_ptscotch}" = "__DONTUSE__" ] && with_ptscotch="__INSTALL__"
[ "${with_superlu}" = "__DONTUSE__" ] && with_superlu="__INSTALL__"
else
if [ "${with_ptscotch}" = "__DONTUSE__" ]; then
report_error "For PEXSI to work you need a working PT-Scotch library use --with-ptscotch option to specify if you wish to install the library or specify its location."
exit 1
fi
if [ "${with_superlu}" = "__DONTUSE__" ]; then
report_error "For PEXSI to work you need a working SuperLU-DIST library use --with-superlu option to specify if you wish to install the library or specify its location."
exit 1
fi
fi
#dftd4 installation requires ninja
if [ "${with_dftd4}" = "__INSTALL__" ]; then
[ "${with_ninja}" = "__DONTUSE__" ] && with_ninja="__INSTALL__"
fi
# several packages require cmake.
if [ "${with_spglib}" = "__INSTALL__" ] ||
[ "${with_libvori}" = "__INSTALL__" ] ||
[ "${with_scalapack}" = "__INSTALL__" ] ||
[ "${with_superlu}" = "__INSTALL__" ] ||
[ "${with_sirius}" = "__INSTALL__" ] ||
[ "${with_pugixml}" = "__INSTALL__" ] ||
[ "${with_cosma}" = "__INSTALL__" ] ||
[ "${with_spfft}" = "__INSTALL__" ] ||
[ "${with_spla}" = "__INSTALL__" ] ||
[ "${with_ninja}" = "__INSTALL__" ] ||
[ "${with_dftd4}" = "__INSTALL__" ]; then
[ "${with_cmake}" = "__DONTUSE__" ] && with_cmake="__INSTALL__"
fi
# SIRIUS dependencies. Remove the gsl library from the dependencies if SIRIUS is not activated
if [ "${with_sirius}" = "__INSTALL__" ]; then
[ "${with_spfft}" = "__DONTUSE__" ] && with_spfft="__INSTALL__"
[ "${with_spla}" = "__DONTUSE__" ] && with_spla="__INSTALL__"
[ "${with_gsl}" = "__DONTUSE__" ] && with_gsl="__INSTALL__"
[ "${with_libxc}" = "__DONTUSE__" ] && with_libxc="__INSTALL__"
[ "${with_fftw}" = "__DONTUSE__" ] && with_fftw="__INSTALL__"
[ "${with_spglib}" = "__DONTUSE__" ] && with_spglib="__INSTALL__"
[ "${with_hdf5}" = "__DONTUSE__" ] && with_hdf5="__INSTALL__"
[ "${with_libvdwxc}" = "__DONTUSE__" ] && with_libvdwxc="__INSTALL__"
[ "${with_cosma}" = "__DONTUSE__" ] && with_cosma="__INSTALL__"
[ "${with_pugixml}" = "__DONTUSE__" ] && with_pugixml="__INSTALL__"
elif [ "${with_sirius}" = "__DONTUSE__" ]; then
with_pugixml="__DONTUSE__"
fi
if [ "${with_plumed}" = "__INSTALL__" ]; then
[ "${with_gsl}" = "__DONTUSE__" ] && with_gsl="__INSTALL__"
[ "${with_fftw}" = "__DONTUSE__" ] && with_fftw="__INSTALL__"
fi
# ------------------------------------------------------------------------
# Preliminaries
# ------------------------------------------------------------------------
mkdir -p ${INSTALLDIR}
# variables used for generating cp2k ARCH file
export CP_DFLAGS=""
export CP_LIBS=""
export CP_CFLAGS=""
export CP_LDFLAGS="-Wl,--enable-new-dtags"
# ------------------------------------------------------------------------
# Start writing setup file
# ------------------------------------------------------------------------
cat << EOF > "$SETUPFILE"
#!/bin/bash
source "${SCRIPTDIR}/tool_kit.sh"
export CP2K_TOOLCHAIN_OPTIONS="${TOOLCHAIN_OPTIONS}"
EOF
# ------------------------------------------------------------------------
# Special settings for CRAY Linux Environment (CLE)
# TODO: CLE should be handle like gcc or Intel using a with_cray flag and
# this section should be moved to a separate file install_cray.
# ------------------------------------------------------------------------
if [ "${ENABLE_CRAY}" = "__TRUE__" ]; then
echo "------------------------------------------------------------------------"
echo "CRAY Linux Environment (CLE) is detected"
echo "------------------------------------------------------------------------"
# add cray paths to system search path
export LIB_PATHS="CRAY_LD_LIBRARY_PATH ${LIB_PATHS}"
# set compilers to CLE wrappers
check_command cc
check_command ftn
check_command CC
export CC="cc"
export CXX="CC"
export FC="ftn"
export F90="${FC}"
export F77="${FC}"
export MPICC="${CC}"
export MPICXX="${CXX}"
export MPIFC="${FC}"
export MPIFORT="${MPIFC}"
export MPIF77="${MPIFC}"
case $MPI_MODE in
mpich)
if [ "$MPICH_DIR" ]; then
cray_mpich_include_path="$MPICH_DIR/include"
cray_mpich_lib_path="$MPICH_DIR/lib"
export INCLUDE_PATHS="$INCLUDE_PATHS cray_mpich_include_path"
export LIB_PATHS="$LIB_PATHS cray_mpich_lib_path"
fi
if [ "$with_mpich" = "__DONTUSE__" ]; then
add_include_from_paths MPI_CFLAGS "mpi.h" $INCLUDE_PATHS
add_include_from_paths MPI_LDFLAGS "libmpi.*" $LIB_PATHS
export MPI_CFLAGS
export MPI_LDFLAGS
export MPI_LIBS=" "
export CP_DFLAGS="${CP_DFLAGS} IF_MPI(-D__parallel|)"
fi
;;
openmpi)
if [ "$with_openmpi" = "__DONTUSE__" ]; then
add_include_from_paths MPI_CFLAGS "mpi.h" $INCLUDE_PATHS
add_include_from_paths MPI_LDFLAGS "libmpi.*" $LIB_PATHS
export MPI_CFLAGS
export MPI_LDFLAGS
export MPI_LIBS="-lmpi -lmpi_cxx"
export CP_DFLAGS="${CP_DFLAGS} IF_MPI(-D__parallel|)"
fi
;;
intelmpi)
if [ "$with_intelmpi" = "__DONTUSE__" ]; then
with_gcc="__DONTUSE__"
with_intel="__SYSTEM__"
add_include_from_paths MPI_CFLAGS "mpi.h" $INCLUDE_PATHS
add_include_from_paths MPI_LDFLAGS "libmpi.*" $LIB_PATHS
export MPI_CFLAGS
export MPI_LDFLAGS
export MPI_LIBS="-lmpi -lmpi_cxx"
export CP_DFLAGS="${CP_DFLAGS} IF_MPI(-D__parallel|)"
fi
;;
esac
check_lib -lz
check_lib -ldl
export CRAY_EXTRA_LIBS="-lz -ldl"
# the space is intentional, so that the variable is non-empty and
# can pass require_env checks
export SCALAPACK_LDFLAGS=" "
export SCALAPACK_LIBS=" "
fi
# ------------------------------------------------------------------------
# Installing tools required for building CP2K and associated libraries
# ------------------------------------------------------------------------
echo "Compiling with $(get_nprocs) processes for target ${TARGET_CPU}."
# Select the correct compute number based on the GPU architecture
case ${GPUVER} in
K20X)
export ARCH_NUM="35"
;;
K40)
export ARCH_NUM="35"
;;
K80)
export ARCH_NUM="37"
;;
P100)
export ARCH_NUM="60"
;;
V100)
export ARCH_NUM="70"
;;
A100)
export ARCH_NUM="80"
;;
A40)
export ARCH_NUM="86"
;;