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install_cp2k_toolchain.sh
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install_cp2k_toolchain.sh
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#!/bin/bash -e
[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
# +-----------------------------------------------------------------------+
# | CP2K: A general program to perform molecular dynamics simulations |
# | Copyright (C) 2000 - 2016 CP2K developers group |
# +-----------------------------------------------------------------------+
#
# *****************************************************************************
#> \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
#> \author Lianheng Tong (ltong) lianheng.tong@kcl.ac.uk
# *****************************************************************************
# ------------------------------------------------------------------------
# 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="${SCRIPTDIR}/arch_base.tmpl"
# ------------------------------------------------------------------------
# Load common variables and tools
# ------------------------------------------------------------------------
source "${SCRIPTDIR}"/common_vars.sh
source "${SCRIPTDIR}"/package_versions.sh
source "${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 and no. By selecting no, you will
be disabling MPI support. By default the script
will try to determine the flavour based on the MPI library
currently avaliable in your system path. For CRAY (CLE)
systems, the default flavour is mpich. Note that explicitly
setting --with-mpich or --with-openmpi 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, openblas and reflapack. 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. Note that reflapack corresponds to the
reference LAPACK library, and is not really recommended for
CP2K binaries used for real simulations. Explicitly setting
--with-acml, --with-mkl or --with-openblas options will
switch --math-mode to the respective modes, BUT
--with-reflapack option do not have this effect.
The --enable-FEATURE options follow the rules:
--enable-FEATURE=yes Enable this particular feature
--enable-FEATHRE=no Disable this particular feature
--enable-FEATURE The option keyword alone is equivalent to
--enable-FEATURE=yes
--enable-tsan If you are installing GCC using this script
this option enables thread sanitizer support.
This is only relevant for debugging purposes.
Default = no
--enable-gcc-master If you are installing GCC using this script
this option forces the master development version
to be installed.
Default = no
--enable-libxsmm-master If you are installing libxsmm using this script
this option forces the master development version
to be installed.
Default = no
--enable-omp Turn on OpenMP (threading) support.
Default = yes
--enable-cuda Turn on GPU (CUDA) support.
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-binutils GNU binutils
Default = system
--with-make GNU make
Default = system
--with-cmake Cmake utilities, required for building ParMETIS
Default = no
--with-valgrind Valgrind memory debugging tool, only used for
debugging purposes.
Default = no
--with-lcov LCOV code coverage utility, mainly used by CP2K developers
Default = no
--with-openmpi OpenMPI, important if you want parallel version
of CP2K.
Default = system
--with-mpich MPICH, MPI library like OpenMPI. one should
only use EITHER OpenMPI or MPICH and not both.
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-reflapack Reference (vanilla) LAPACK and BLAS linear algebra libraries.
One should use only ONE linear algebra library. This
one is really mostly used for debugging purposes as it is
non-optimised.
Default = no
--with-acml AMD core maths library, which provides LAPACK and BLAS
Default = system
--with-mkl Intel maths kernel library, which provides LAPACK and BLAS,
and depending on your system, may also provide ScaLAPACK.
If the MKL version of ScaLAPACK is found, then it will replace
the one specified by --with-scalapack option.
Default = system
--with-openblas OpenBLAS is a free high performance LAPACK and BLAS library,
the sucessor to GotoBLAS.
Default = install
--with-scalapack Parallel linear algebra library, needed for parallel
calculations.
Default = install
--with-libsmm CP2K's own small matrix multiplication library. An optimised
libsmm should increase the code performance. If you set
--with-libsmm=install, then instead of actually compiling
the library (which may take a long time), the script will
try to download a preexisting version from the CP2K website
that is compatable with your system.
Default = no
--with-libxsmm Small matrix multiplication library for x86_64 systems. If
your system arch is x86_64, then you can use libxsmm
instead of libsmm.
Default = install
--with-elpa Eigenvalue SoLvers for Petaflop-Applications library.
Fast library for large parallel jobs.
Default = no
--with-ptscotch PT-SCOTCH, only used if PEXSI is used
Default = no
--with-parmetis ParMETIS, and if --with-parmetis=install will also install
METIS, only used if PEXSI is used
Default = no
--with-metis METIS, --with-metis=install actuall does nothing, because
METIS is installed together with ParMETIS. This option
is used to specify the METIS library if it is pre-installed
else-where. 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
FURTHER INSTRUCTIONS
All packages to be installed locally will be downloaded and build 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 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="binutils lcov valgrind make cmake gcc"
mpi_list="mpich openmpi"
math_list="mkl acml openblas reflapack"
lib_list="fftw libint libxc libsmm libxsmm scalapack elpa \
ptscotch parmetis metis superlu pexsi quip"
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_binutils=__SYSTEM__
with_gcc=__SYSTEM__
with_make=__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_libxsmm=__INSTALL__
with_libxc=__INSTALL__
with_scalapack=__INSTALL__
# default math library settings, FAST_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 $MKLROOT is
# avaliable, otherwise defaults to openblas
if [ "$MKLROOT" ] ; then
export FAST_MATH_MODE=mkl
else
export FAST_MATH_MODE=openblas
fi
with_acml=__SYSTEM__
with_mkl=__SYSTEM__
with_openblas=__INSTALL__
with_reflapack=__INSTALL__
# for MPI, we try to detect system MPI variant
with_openmpi=__SYSTEM__
with_mpich=__SYSTEM__
if (command -v mpirun >&- 2>&-) ; then
# check if we are dealing with openmpi or mpich
if (mpirun --version 2>&1 | grep -s -q "HYDRA") ; then
echo "MPI is detected and it appears to be MPICH"
export MPI_MODE=mpich
elif (mpirun --version 2>&1 | grep -s -q "Open MPI") ; then
echo "MPI is detected and it appears to be OpenMPI"
export MPI_MODE=openmpi
else
# default to mpich
export MPI_MODE=mpich
fi
else
report_warning $LINENO "No MPI installation detected on you system. Ignore this message if you are using Cray Linux Environment"
MPI_MODE=no
fi
# number of processors to use
export NPROCS=$(get_nprocs)
# default enable options
enable_tsan=__FALSE__
enable_gcc_master=__FALSE__
enable_libxsmm_master=__FALSE__
enable_omp=__TRUE__
if (command -v nvcc >&- 2>&-) ; then
echo "nvcc found, enabling CUDA by default"
enable_cuda=__TRUE__
else
echo "nvcc not found, disabling CUDA by default"
enable_cuda=__FALSE__
fi
# defaults for CRAY Linux Environment
if [ "$CRAY_LD_LIBRARY_PATH" ] ; then
enable_cray=__TRUE__
export FAST_MATH_MODE=cray
# Default MPI used by CLE is assumed to be MPICH, in any case
# don't use the installers for the MPI libraries
with_mpich="__DONTUSE__"
with_openmpi="__DONTUSE__"
export MPI_MODE=mpich
# set default value for some installers appropriate for CLE
with_gcc="__DONTUSE__"
with_fftw="__SYSTEM__"
with_scalapack="__DONTUSE__"
else
enable_cray=__FALSE__
fi
# ------------------------------------------------------------------------
# parse user options
# ------------------------------------------------------------------------
while [ $# -ge 1 ] ; do
case $1 in
-j)
shift
export NPROCS=$1
;;
--no-check-certificate)
export DOWNLOADER_FLAGS="-n"
;;
--install-all)
# set all package to __INSTALL__ status
for ii in $package_list ; do
eval with_${ii}=__INSTALL__
done
# default mpi-mode to MPICH
MPI_MODE=mpich
;;
--mpi-mode=*)
user_input="${1#*=}"
case "$user_input" in
mpich)
export MPI_MODE=mpich
;;
openmpi)
export MPI_MODE=openmpi
;;
no)
export MPI_MODE=no
;;
*)
report_error ${LINENO} \
"--mpi-mode currently only supports openmpi, mpich and no as options"
exit 1
;;
esac
;;
--math-mode=*)
user_input="${1#*=}"
case "$user_input" in
cray)
export FAST_MATH_MODE=cray
;;
mkl)
export FAST_MATH_MODE=mkl
;;
acml)
export FAST_MATH_MODE=acml
;;
openblas)
export FAST_MATH_MODE=openblas
;;
reflapack)
export FAST_MATH_MODE=reflapack
;;
*)
report_error ${LINENO} \
"--math-mode currently only supports mkl, acml, openblas and reflapack as options"
esac
;;
--enable-tsan*)
enable_tsan=$(read_enable $1)
if [ $enable_tsan = "__INVALID__" ] ; then
report_error "invalid value for --enable-tsan, please use yes or no"
exit 1
fi
;;
--enable-gcc-master*)
enable_gcc_master=$(read_enable $1)
if [ $enable_gcc_master = "__INVALID__" ] ; then
report_error "invalid value for --enable-gcc-master, please use yes or no"
exit 1
fi
;;
--enable-libxsmm-master*)
enable_libxsmm_master=$(read_enable $1)
if [ $enable_libxsmm_master = "__INVALID__" ] ; then
report_error "invalid value for --enable-libxsmm-master, please use yes or no"
exit 1
fi
;;
--enable-omp*)
enable_omp=$(read_enable $1)
if [ $enable_omp = "__INVALID__" ] ; then
report_error "invalid value for --enable-omp, please use yes or no"
exit 1
fi
;;
--enable-cuda*)
enable_cuda=$(read_enable $1)
if [ $enable_cuda = "__INVALID__" ] ; then
report_error "invalid value for --enable-cuda, please use yes or no"
exit 1
fi
;;
--enable-cray*)
enable_cray=$(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 $1)
;;
--with-binutils*)
with_binutils=$(read_with $1)
;;
--with-make*)
with_make=$(read_with $1)
;;
--with-cmake*)
with_cmake=$(read_with $1)
;;
--with-lcov*)
with_lcov=$(read_with $1)
;;
--with-valgrind*)
with_valgrind=$(read_with $1)
;;
--with-mpich*)
with_mpich=$(read_with $1)
if [ $with_mpich != __DONTUSE__ ] ; then
export MPI_MODE=mpich
fi
;;
--with-openmpi*)
with_openmpi=$(read_with $1)
if [ $with_openmpi != __DONTUSE__ ] ; then
export MPI_MODE=openmpi
fi
;;
--with-libint*)
with_libint=$(read_with $1)
;;
--with-libxc*)
with_libxc=$(read_with $1)
;;
--with-fftw*)
with_fftw=$(read_with $1)
;;
--with-reflapack*)
with_reflapack=$(read_with $1)
;;
--with-mkl*)
with_mkl=$(read_with $1)
if [ $with_mkl != __DONTUSE__ ] ; then
export FAST_MATH_MODE=mkl
fi
;;
--with-acml*)
with_acml=$(read_with $1)
if [ $with_acml != __DONTUSE__ ] ; then
export FAST_MATH_MODE=acml
fi
;;
--with-openblas*)
with_openblas=$(read_with $1)
if [ $with_openblas != __DONTUSE__ ] ; then
export FAST_MATH_MODE=openblas
fi
;;
--with-scalapack*)
with_scalapack=$(read_with $1)
;;
--with-libsmm*)
with_libsmm=$(read_with $1)
;;
--with-libxsmm*)
with_libxsmm=$(read_with $1)
;;
--with-elpa*)
with_elpa=$(read_with $1)
;;
--with-ptscotch*)
with_ptscotch=$(read_with $1)
;;
--with-parmetis*)
with_parmetis=$(read_with $1)
;;
--with-metis*)
with_metis=$(read_with $1)
;;
--with-superlu*)
with_superlu=$(read_with $1)
;;
--with-pexsi*)
with_pexsi=$(read_with $1)
;;
--with-quip*)
with_quip=$(read_with $1)
;;
*)
show_help
exit 0
;;
esac
shift
done
# consolidate settings after user input
export ENABLE_TSAN=$enable_tsan
export ENABLE_OMP=$enable_omp
export ENABLE_CUDA=$enable_cuda
export ENABLE_CRAY=$enable_cray
[ "$enable_gcc_master" = "__TRUE__" ] && export gcc_ver=master
[ "$enable_libxsmm_master" = "__TRUE__" ] && export libxsmm_ver=master
[ "$with_valgrind" != "__DONTUSE__" ] && export ENABLE_VALGRIND="__TRUE__"
[ "$with_lcov" != "__DONTUSE__" ] && export ENABLE_COVERAGE="__TRUE__"
# ------------------------------------------------------------------------
# Check and solve known conflicts before installations proceed
# ------------------------------------------------------------------------
# GCC thread sanitizer conflicts
if [ $ENABLE_TSAN = "__TRUE__" ] ; then
if [ "$with_openblas" != "__DONTUSE__" ] ; then
echo "TSAN is enabled, canoot use openblas, we will use reflapack instead"
[ "$with_reflapack" = "__DONTUSE__" ] && with_reflapack="__INSTALL__"
export FAST_MATH_MODE=reflapack
fi
echo "TSAN is enabled, canoot use libsmm"
with_libsmm="__DONTUSE__"
fi
# valgrind conflicts
if [ "$ENABLE_VALGRIND" = "__TRUE__" ] ; then
if [ "$with_reflapack" = "__DONTUSE__" ] ; then
echo "reflapack is automatically installed when valgrind is enabled"
with_reflapack="__INSTALL__"
fi
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_pexi" != "__DONTUSE__" ] ; then
echo "Not using MPI, so PEXSI is disabled."
with_pexsi="__DONTUSE__"
fi
else
# if gcc is installed, then mpi needs to be installed too
if [ "$with_gcc" = "__INSTALL__" ] ; then
echo "You have chosen to install GCC, therefore MPI libraries will have to be installed too"
with_openmpi="__INSTALL__"
with_mpich="__INSTALL__"
fi
fi
# PESXI and its dependencies
if [ "$with_pexsi" = "__DONTUSE__" ] ; then
if [ "$with_ptscotch" != "__DONTUSE__" ] ; then
echo "Not using PEXSI, so PT-Scotch is disabled."
with_ptscotch="__DONTUSE__"
fi
if [ "$with_parmetis" != "__DONTUSE__" ] ; then
echo "Not using PEXSI, so ParMETIS is disabled."
with_parmetis="__DONTUSE__"
fi
if [ "$with_metis" != "__DONTUSE__" ] ; then
echo "Not using PEXSI, so METIS is disabled."
with_metis="__DONTUSE__"
fi
if [ "$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__"
[ "$with_parmetis" = "__DONTUSE__" ] && with_parmetis="__INSTALL__"
[ "$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_parmetis" = "__DONTUSE__" ] ; then
report_error "For PEXSI to work you need a working PARMETIS library use --with-parmetis option to specify if you wish to install the library or specify its location."
exit 1
fi
if [ "$with_metis" = "__DONTUSE__" ] ; then
report_error "For PEXSI to work you need a working METIS library use --with-metis option to specify if you wish to install the library or specify its location."
exit 1
fi
if [ "$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
# ParMETIS requires cmake, it also installs METIS if it is chosen
# __INSTALL__ option
if [ "$with_parmetis" = "__INSTALL__" ] ; then
[ "$with_cmake" = "__DONTUSE__" ] && with_cmake="__INSTALL__"
with_metis="__INSTALL__"
fi
# ------------------------------------------------------------------------
# Preliminaries
# ------------------------------------------------------------------------
mkdir -p "$INSTALLDIR"
# variables used for generating cp2k ARCH file
export CP_DFLAGS=''
export CP_LIBS=''
export CP_CFLAGS='IF_OMP(-fopenmp|)'
export CP_LDFLAGS="-Wl,--enable-new-dtags"
# ------------------------------------------------------------------------
# Start writing setup file
# ------------------------------------------------------------------------
cat <<EOF > "$SETUPFILE"
#!/bin/bash
source "${SCRIPTDIR}/tool_kit.sh"
EOF
# ------------------------------------------------------------------------
# Special settings for CRAY Linux Environment (CLE)
# ------------------------------------------------------------------------
if [ "$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 ${LIB_PATHS}"
# set compilers to CLE wrappers
check_command cc
check_command ftn
check_command CC
export CC=cc
export FC=ftn
export F77=ftn
export F90=ftn
export CXX=CC
export MPICC=cc
export MPIFC=ftn
export MPIF77=ftn
export MPIF90=ftn
export MPICXX=CC
# CRAY libsci should contains core math libraries, scalapack
# doesn't need LDFLAGS or CFLAGS, nor do the one need to
# explicitly link the math and scalapack libraries, as all is
# taken care of by the cray compiler wrappers.
if [ "$with_scalapack" = "__DONTUSE__" ] ; then
export CP_DFLAGS="${CP_DFLAGS} IF_MPI(-D__SCALAPACK|)"
fi
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 -D__MPI_VERSION=3|)"
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 -D__MPI_VERSION=3|)"
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 $NPROCS processes."
# set environment for compiling compilers and tools required for CP2K
# and libraries it depends on
export CFLAGS=${CFLAGS:-"-O2 -g -Wno-error"}
export FFLAGS=${FFLAGS:-"-O2 -g -Wno-error"}
export FCLAGS=${FCLAGS:-"-O2 -g -Wno-error"}
export F90FLAGS=${F90FLAGS:-"-O2 -g -Wno-error"}
export F77FLAGS=${F77FLAGS:-"-O2 -g -Wno-error"}
export CXXFLAGS=${CXXFLAGS:-"-O2 -g -Wno-error"}
# need to setup tools after all of the tools are built. We should use
# consistent pairs of gcc and binutils etc for make. So we use system
# tool sets to compile the tool sets used to compile CP2K
for ii in $tool_list ; do
install_mode="$(eval echo \${with_${ii}})"
"${SCRIPTDIR}"/install_${ii}.sh "$install_mode"
done
for ii in $tool_list ; do
load "${BUILDDIR}/setup_${ii}"
done
# ------------------------------------------------------------------------
# Install or compile packages using newly installed tools
# ------------------------------------------------------------------------
# setup compiler flags, leading to nice stack traces on crashes but
# still optimised
CFLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=native -ffast-math $TSANFLAGS"
FFLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=native -ffast-math $TSANFLAGS"
F77FLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=native -ffast-math $TSANFLAGS"
F90FLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=native -ffast-math $TSANFLAGS"
FCFLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=native -ffast-math $TSANFLAGS"
CXXFLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=native -ffast-math $TSANFLAGS"
export CFLAGS=$(allowed_gcc_flags $CFLAGS)
export FFLAGS=$(allowed_gfortran_flags $FFLAGS)
export F77FLAGS=$(allowed_gfortran_flags $F77FLAGS)
export F90FLAGS=$(allowed_gfortran_flags $F90FLAGS)
export FCFLAGS=$(allowed_gfortran_flags $FCFLAGS)
export CXXFLAGS=$(allowed_gxx_flags $CXXFLAGS)
export LDFLAGS="$TSANFLAGS"
# get system arch information using OpenBLAS prebuild
"${SCRIPTDIR}"/get_openblas_arch.sh; load "${BUILDDIR}/openblas_arch"
# MPI libraries
case "$MPI_MODE" in
mpich)
"${SCRIPTDIR}"/install_mpich.sh "${with_mpich}"; load "${BUILDDIR}/setup_mpich"
;;
openmpi)
"${SCRIPTDIR}"/install_openmpi.sh "${with_openmpi}"; load "${BUILDDIR}/setup_openmpi"
;;
esac
# math core libraries, need to use reflapack for valgrind builds, as
# many fast libraries are not necesarily valgrind clean
export REF_MATH_CFLAGS=''
export REF_MATH_LDFLAGS=''
export REF_MATH_LIBS=''
export FAST_MATH_CFLAGS=''
export FAST_MATH_LDFLAGS=''
export FAST_MATH_LIBS=''
"${SCRIPTDIR}"/install_reflapack.sh "${with_reflapack}"; load "${BUILDDIR}/setup_reflapack"
case "$FAST_MATH_MODE" in
mkl)
"${SCRIPTDIR}"/install_mkl.sh "${with_mkl}"; load "${BUILDDIR}/setup_mkl"
;;
acml)
"${SCRIPTDIR}"/install_acml.sh "${with_acml}"; load "${BUILDDIR}/setup_acml"
;;
openblas)
"${SCRIPTDIR}"/install_openblas.sh "${with_openblas}"; load "${BUILDDIR}/setup_openblas"
;;
cray)
# note the space is intentional so that the variable is
# non-empty and can pass require_env checks
export FAST_MATH_LDFLAGS="${FAST_MATH_LDFLAGS} "
export FAST_MATH_LIBS="${FAST_MATH_LIBS} ${CRAY_EXTRA_LIBS}"
;;
esac
if [ $ENABLE_VALGRIND = "__TRUE__" ] ; then
export MATH_CFLAGS="${REF_MATH_CFLAGS}"
export MATH_LDFLAGS="${REF_MATH_LDFLAGS}"
export MATH_LIBS="${REF_MATH_LIBS}"
else
export MATH_CFLAGS="${FAST_MATH_CFLAGS}"
export MATH_LDFLAGS="${FAST_MATH_LDFLAGS}"
export MATH_LIBS="${FAST_MATH_LIBS}"
fi
export CP_CFLAGS="${CP_CFLAGS} IF_DEBUG(${REF_MATH_CFLAGS}|IF_VALGRIND(${REF_MATH_CFLAGS}|${FAST_MATH_CFLAGS}))"
export CP_LDFLAGS="${CP_LDFLAGS} IF_DEBUG(${REF_MATH_LDFLAGS}|IF_VALGRIND(${REF_MATH_LDFLAGS}|${FAST_MATH_LDFLAGS}))"
export CP_LIBS="${CP_LIBS} IF_DEBUG(${REF_MATH_LIBS}|IF_VALGRIND(${REF_MATH_LIBS}|${FAST_MATH_LIBS}))"
# other libraries
for ii in $lib_list ; do
install_mode="$(eval echo \${with_${ii}})"
"${SCRIPTDIR}"/install_${ii}.sh "$install_mode"
load "${BUILDDIR}/setup_${ii}"
done
# ------------------------------------------------------------------------
# generate arch file for compiling cp2k
# ------------------------------------------------------------------------
echo "==================== generating arch files ===================="
echo "arch files can be found in the ${INSTALLDIR}/arch subdirectory"
! [ -f "${INSTALLDIR}/arch" ] && mkdir -p ${INSTALLDIR}/arch
cd ${INSTALLDIR}/arch
# -------------------------
# set compiler flags
# -------------------------
# need to switch between FC and MPICC etc in arch file, but cannot use
# same variable names, so use _arch suffix
CC_arch="$CC"
CXX_arch="$CXX"
FC_arch="IF_MPI(${MPIFC}|${FC})"
LD_arch="IF_MPI(${MPIFC}|${FC})"
# we always want good line information and backtraces
BASEFLAGS="-march=native -fno-omit-frame-pointer -g ${TSANFLAGS}"
OPT_FLAGS="-O3 -funroll-loops -ffast-math"
NOOPT_FLAGS="-O1"
# those flags that do not influence code generation are used always, the others if debug
FCDEB_FLAGS="-ffree-form -std=f2003 -fimplicit-none"
FCDEB_FLAGS_DEBUG="-fsanitize=leak -fcheck=bounds,do,recursion,pointer -ffpe-trap=invalid,zero,overflow -finit-real=snan -fno-fast-math"
# code coverage generation flags
COVERAGE_FLAGS="-O1 -coverage -fkeep-static-functions"
COVERAGE_DFLAGS="-D__NO_ABORT"
# profile based optimization, see https://www.cp2k.org/howto:pgo
PROFOPT_FLAGS="\$(PROFOPT)"
# special flags for gfortran
# https://gcc.gnu.org/onlinedocs/gfortran/Error-and-Warning-Options.html
# we error out for these warnings (-Werror=uninitialized -Wno-maybe-uninitialized -> error on variables that must be used uninitialized)
WFLAGS_ERROR="-Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized"
# we just warn for those (that eventually might be promoted to WFLAGSERROR). It is useless to put something here with 100s of warnings.
WFLAGS_WARN="-Wuse-without-only"
# while here we collect all other warnings, some we'll ignore
WFLAGS_WARNALL="-pedantic -Wall -Wextra -Wsurprising -Wunused-parameter -Warray-temporaries -Wcharacter-truncation -Wconversion-extra -Wimplicit-interface -Wimplicit-procedure -Wreal-q-constant -Wunused-parameter -Walign-commons -Wfunction-elimination -Wrealloc-lhs -Wcompare-reals -Wzerotrip"
# IEEE_EXCEPTIONS dependency
IEEE_EXCEPTIONS_DFLAGS="-D__HAS_IEEE_EXCEPTIONS"
# check all of the above flags, filter out incompatable flags for the
# current version of gcc in use
BASEFLAGS=$(allowed_gfortran_flags $BASEFLAGS)
OPT_FLAGS=$(allowed_gfortran_flags $OPT_FLAGS)
NOOPT_FLAGS=$(allowed_gfortran_flags $NOOPT_FLAGS)
FCDEB_FLAGS=$(allowed_gfortran_flags $FCDEB_FLAGS)
FCDEB_FLAGS_DEBUG=$(allowed_gfortran_flags $FCDEB_FLAGS_DEBUG)
COVERAGE_FLAGS=$(allowed_gfortran_flags $COVERAGE_FLAGS)
WFLAGS_ERROR=$(allowed_gfortran_flags $WFLAGS_ERROR)
WFLAGS_WARN=$(allowed_gfortran_flags $WFLAGS_WARN)
WFLAGS_WARNALL=$(allowed_gfortran_flags $WFLAGS_WARNALL)
# check if ieee_exeptions module is avaliable for the current version
# of gfortran being used
if ! (check_gfortran_module ieee_exceptions) ; then
IEEE_EXCEPTIONS_DFLAGS=""
fi
# contagnate the above flags into WFLAGS, FCDEBFLAGS, DFLAGS and
# finally into FCFLAGS and CFLAGS
WFLAGS="$WFLAGS_ERROR $WFLAGS_WARN IF_WARNALL(${WFLAGS_WARNALL}|)"
FCDEBFLAGS="$FCDEB_FLAGS IF_DEBUG($FCDEB_FLAGS_DEBUG|)"
DFLAGS="${CP_DFLAGS} IF_DEBUG($IEEE_EXCEPTIONS_DFLAGS|) IF_COVERAGE($COVERAGE_DFLAGS|)"
# language independent flags
# valgrind with avx can lead to spurious out-of-bound results
G_CFLAGS="$BASEFLAGS IF_VALGRIND(-mno-avx -mno-avx2|)"
G_CFLAGS="$G_CFLAGS IF_COVERAGE($COVERAGE_FLAGS|IF_DEBUG($NOOPT_FLAGS|$OPT_FLAGS))"
G_CFLAGS="$G_CFLAGS IF_DEBUG(|$PROFOPT_FLAGS)"
G_CFLAGS="$G_CFLAGS $CP_CFLAGS"
# FCFLAGS, for gfortran
FCFLAGS="$G_CFLAGS \$(FCDEBFLAGS) \$(WFLAGS) \$(DFLAGS)"
# CFLAGS, spcial flags for gcc (currently none)
CFLAGS="$G_CFLAGS \$(DFLAGS)"
# Linker flags
LDFLAGS="\$(FCFLAGS) ${CP_LDFLAGS}"
# Library flags
# add standard libs
LIBS="${CP_LIBS} -lstdc++"
# CUDA stuff
CUDA_LIBS="-lcudart -lcufft -lcublas -lrt IF_DEBUG(-lnvToolsExt|)"
CUDA_DFLAGS="-D__ACC -D__DBCSR_ACC -D__PW_CUDA IF_DEBUG(-D__CUDA_PROFILING|)"
if [ "$ENABLE_CUDA" = __TRUE__ ] ; then
LIBS="${LIBS} IF_CUDA(${CUDA_LIBS}|)"
DFLAGS="IF_CUDA(${CUDA_DFLAGS}|) ${DFLAGS}"
NVFLAGS="-arch sm_35 \$(DFLAGS)"
fi
# -------------------------
# generate the arch files
# -------------------------
# generator for CP2K ARCH files
gen_arch_file() {
# usage: gen_arch_file file_name flags
#
# If the flags are present they are assumed to be on, otherwise
# they switched off
require_env ARCH_FILE_TEMPLATE
local __filename=$1
shift
local __flags=$@
local __full_flag_list="MPI OMP DEBUG CUDA WARNALL VALGRIND COVERAGE"
local __flag=''
for __flag in $__full_flag_list ; do
eval "local __${__flag}=off"
done
for __flag in $__flags ; do
eval "__${__flag}=on"
done
# generate initial arch file
cat $ARCH_FILE_TEMPLATE > $__filename
# add additional parts
if [ "$__CUDA" = "on" ] ; then
cat <<EOF >> $__filename
#
NVCC = \${NVCC} -D__GNUC__=4 -D__GNUC_MINOR__=9 -Xcompiler=--std=gnu++98
NVFLAGS = \${NVFLAGS}
EOF
fi
if [ "$__WARNALL" = "on" ] ; then
cat <<EOF >> $__filename
#
FCLOGPIPE = 2> \\\$(notdir \\\$<).warn
export LC_ALL=C
EOF
fi
# replace variable values in output file using eval
local __TMPL=$(cat $__filename)
eval "printf \"${__TMPL}\n\"" > $__filename
# pass this to parsers to replace all of the IF_XYZ statements
python ${SCRIPTDIR}/parse_if.py $__filename $__flags
echo "Wrote ${INSTALLDIR}/arch/$__filename"
}
rm -f ${INSTALLDIR}/arch/local*
# normal production arch files
{ gen_arch_file "local.sopt" ; arch_vers="sopt"; }
{ gen_arch_file "local.sdbg" DEBUG; arch_vers="${arch_vers} sdbg"; }
[ "$ENABLE_OMP" = __TRUE__ ] && \
{ gen_arch_file "local.ssmp" OMP; arch_vers="${arch_vers} ssmp"; }
[ "$MPI_MODE" != no ] && \
{ gen_arch_file "local.popt" MPI; arch_vers="${arch_vers} popt"; }
[ "$MPI_MODE" != no ] && \
{ gen_arch_file "local.pdbg" MPI DEBUG; arch_vers="${arch_vers} pdbg"; }
[ "$MPI_MODE" != no ] && \
[ "$ENABLE_OMP" = __TRUE__ ] && \
{ gen_arch_file "local.psmp" MPI OMP; arch_vers="${arch_vers} psmp"; }
[ "$MPI_MODE" != no ] && \
[ "$ENABLE_OMP" = __TRUE__ ] && \
gen_arch_file "local_warn.psmp" MPI OMP WARNALL
# cuda enabled arch files
if [ "$ENABLE_CUDA" = __TRUE__ ] ; then