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LIBXC 5.2.2 -> 5.2.3

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This commit is contained in:
Matthias Krack 2022-05-20 10:12:21 +02:00
parent 9c6eb679e5
commit 2b4c62a9ce
8 changed files with 33 additions and 33 deletions
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8
arch/CRAY-XC40-gnu.psmp
View file

@ -4,14 +4,14 @@
#
# Tested with: GNU 11.2.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
# COSMA 2.5.1, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 5.2.2, LIBVORI 210412, LIBXSMM 1.17, PLUMED 2.8.0,
# LIBXC 5.2.3, LIBVORI 210412, LIBXSMM 1.17, PLUMED 2.8.0,
# SIRIUS 7.3.1, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (16.05.2022)
# Author: Matthias Krack (20.05.2022)
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
@ -45,7 +45,7 @@
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_mc_gnu_psmp"; \
cd tools/toolchain; \
./install_cp2k_toolchain.sh --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
./install_cp2k_toolchain.sh --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
source ${PWD}/tools/toolchain/install/setup; \
@ -66,7 +66,7 @@ USE_ELPA := 2021.11.002
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 210412
USE_LIBXC := 5.2.2
USE_LIBXC := 5.2.3
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.0
#USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd

8
arch/CRAY-XC50-gnu.psmp
View file

@ -4,14 +4,14 @@
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
# COSMA 2.5.1, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 5.2.2, LIBVORI 210412, LIBXSMM 1.17, PLUMED 2.8.0,
# LIBXC 5.2.3, LIBVORI 210412, LIBXSMM 1.17, PLUMED 2.8.0,
# SIRIUS 7.3.1, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (16.05.2022)
# Author: Matthias Krack (20.05.2022)
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
@ -47,7 +47,7 @@
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_gpu_gnu_psmp"; \
cd tools/toolchain; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
source ${PWD}/tools/toolchain/install/setup; \
@ -69,7 +69,7 @@ USE_ELPA := 2021.11.002
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 210412
USE_LIBXC := 5.2.2
USE_LIBXC := 5.2.3
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.0
#USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd

6
arch/Linux-gnu-aarch64-static.ssmp
View file

@ -3,7 +3,7 @@
# CP2K (GNU aarch64) arch file for a serial static ARM64 binary
#
# Tested with: GNU 11.2.0, FFTW 3.3.10, LIBINT 2.6.0, LIBBVORI 210412,
# LIBXC 5.2.2, OpenBLAS 0.3.20, SPGLIB 1.16.2
# LIBXC 5.2.3, OpenBLAS 0.3.20, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
#
@ -16,7 +16,7 @@
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
./install_cp2k_toolchain.sh --mpi-mode=no --with-gcc=system --with-cmake=system; \
./install_cp2k_toolchain.sh --mpi-mode=no --no-arch-files --with-gcc=system --with-cmake=system; \
source ./install/setup; \
cd ../..; \
echo; \
@ -32,7 +32,7 @@ DO_CHECKS := no
USE_FFTW := 3.3.10
USE_LIBINT := 2.6.0
USE_LIBVORI := 210412
USE_LIBXC := 5.2.2
USE_LIBXC := 5.2.3
USE_OPENBLAS := 0.3.20
USE_SPGLIB := 1.16.2

8
arch/Linux-gnu-aarch64.psmp
View file

@ -4,13 +4,13 @@
#
# Tested with: GNU 11.2.0, MPICH 3.4.3,
# ScaLAPACK 2.1.0, OpenBLAS 0.3.20, FFTW 3.3.10, LIBINT 2.6.0,
# LIBXC 5.2.2, ELPA 2021.11.002, PLUMED 2.8.0, SPGLIB 1.16.2,
# LIBXC 5.2.3, ELPA 2021.11.002, PLUMED 2.8.0, SPGLIB 1.16.2,
# LIBVORI 210412, GSL 2.7, COSMA 2.5.1, SIRIUS 7.3.0
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
#
# Author: Matthias Krack (16.05.2022)
# Author: Matthias Krack (20.05.2022)
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -20,7 +20,7 @@
fi; \
this_file=${BASH_SOURCE##*/}; \
cd tools/toolchain; \
./install_cp2k_toolchain.sh --install-all --with-gcc --with-mpich; \
./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc --with-mpich; \
source ./install/setup; \
cd ../..; \
echo; \
@ -44,7 +44,7 @@ USE_FFTW := 3.3.10
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 210412
USE_LIBXC := 5.2.2
USE_LIBXC := 5.2.3
#USE_LIBXSMM := 1.17
USE_OPENBLAS := 0.3.20
USE_PLUMED := 2.8.0

14
arch/Linux-gnu-x86_64-static.ssmp
View file

@ -3,12 +3,12 @@
# CP2K (GNU) arch file for a serial static x86_64 binary
#
# Tested with: GNU 11.2.0, FFTW 3.3.10, LIBINT 2.6.0, LIBBVORI 210412,
# LIBXC 5.2.2, OpenBLAS 0.3.20, SPGLIB 1.16.2
# LIBXC 5.2.3, OpenBLAS 0.3.20, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
# Add "generic" as argument to compile for a generic x86_64 target.
#
# Author: Matthias Krack (23.03.2022)
# Author: Matthias Krack (20.05.2022)
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -19,9 +19,9 @@
this_file=${BASH_SOURCE##*/}; \
cd tools/toolchain; \
if [[ "${1}" == "generic" ]]; then \
./install_cp2k_toolchain.sh -j 16 --generic --mpi-mode=no --with-gcc=install; \
./install_cp2k_toolchain.sh --generic --mpi-mode=no --no-arch-files --with-gcc=install; \
else \
./install_cp2k_toolchain.sh -j 16 --mpi-mode=no --with-gcc=install; \
./install_cp2k_toolchain.sh --mpi-mode=no --no-arch-files --with-gcc=install; \
fi; \
source ./install/setup; \
cd ../..; \
@ -29,9 +29,9 @@
echo "Check the output above for error messages and consistency!"; \
echo "If everything is OK, you can build a CP2K production binary with"; \
if [[ "${1}" == "generic" ]]; then \
echo " make -j 16 ARCH=${this_file%%.*} VERSION=${this_file##*.} GENERIC=yes"; \
echo " make -j ARCH=${this_file%%.*} VERSION=${this_file##*.} GENERIC=yes"; \
else \
echo " make -j 16 ARCH=${this_file%%.*} VERSION=${this_file##*.}"; \
echo " make -j ARCH=${this_file%%.*} VERSION=${this_file##*.}"; \
fi; \
echo "Further checks are performed, if DO_CHECKS=yes is added."; \
return
@ -42,7 +42,7 @@ GENERIC := no
USE_FFTW := 3.3.10
USE_LIBINT := 2.6.0
USE_LIBVORI := 210412
USE_LIBXC := 5.2.2
USE_LIBXC := 5.2.3
USE_OPENBLAS := 0.3.20
USE_SPGLIB := 1.16.2

10
arch/Linux-gnu-x86_64.psmp
View file

@ -4,7 +4,7 @@
#
# Tested with: GNU 11.2.0, MPICH 3.4.3 (and OpenMPI 4.1.1),
# ScaLAPACK 2.1.0, OpenBLAS 0.3.20, FFTW 3.3.10, LIBINT 2.6.0,
# LIBXC 5.2.2, ELPA 2021.11.002, PLUMED 2.8.0, SPGLIB 1.16.2,
# LIBXC 5.2.3, ELPA 2021.11.002, PLUMED 2.8.0, SPGLIB 1.16.2,
# LIBVORI 210412, GSL 2.7, COSMA 2.5.1, SIRIUS 7.3.1
# on the Merlin cluster (PSI)
#
@ -13,7 +13,7 @@
# Optionally, GNU compiler and MPICH version can be specified as arguments.
# Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (16.05.2022)
# Author: Matthias Krack (20.05.2022)
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -27,9 +27,9 @@
module add ${1}; \
[[ -n "${2}" ]] && module add ${2}; \
module list; \
./install_cp2k_toolchain.sh --install-all --with-gcc=system --with-mpich=system; \
./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc=system --with-mpich=system; \
else \
./install_cp2k_toolchain.sh --install-all --with-gcc --with-mpich; \
./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc --with-mpich; \
fi; \
source ./install/setup; \
cd ../..; \
@ -54,7 +54,7 @@ USE_FFTW := 3.3.10
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 210412
USE_LIBXC := 5.2.2
USE_LIBXC := 5.2.3
USE_LIBXSMM := 1.17
USE_OPENBLAS := 0.3.20
USE_PLUMED := 2.8.0

8
arch/Linux-intel-x86_64.psmp
View file

@ -3,7 +3,7 @@
# CP2K (Intel/MKL x86_64) arch file for Linux clusters
#
# Tested with: Intel 20.4/21.4/22.1 , Intel MPI, Intel MKL,
# LIBINT 2.6.0, LIBXC 5.2.2, ELPA 2021.11.002,
# LIBINT 2.6.0, LIBXC 5.2.3, ELPA 2021.11.002,
# PLUMED 2.8.0, SPGLIB 1.16.2, LIBVORI 210412,
# GSL 2.7, COSMA 2.5.1, SIRIUS 7.3.1
# on the Merlin cluster (PSI)
@ -13,7 +13,7 @@
# Optionally, the Intel compiler version can be specified as argument.
# Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (16.05.2022)
# Author: Matthias Krack (20.05.2022)
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -27,7 +27,7 @@
module add ${1}; \
module list; \
fi; \
./install_cp2k_toolchain.sh --install-all --with-intelmpi --with-mkl; \
./install_cp2k_toolchain.sh --install-all --no-arch-files --with-intelmpi --with-mkl; \
source ./install/setup; \
cd ../..; \
echo; \
@ -50,7 +50,7 @@ USE_ELPA := 2021.11.002
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 210412
USE_LIBXC := 5.2.2
USE_LIBXC := 5.2.3
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.0
USE_SIRIUS := 7.3.1

4
tools/toolchain/scripts/stage3/install_libxc.sh
View file

@ -6,8 +6,8 @@
[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
libxc_ver="5.2.2"
libxc_sha256="303c4608f2d75d860d2c599125df4eb5391784166f59704bf49081e5aad5fed8"
libxc_ver="5.2.3"
libxc_sha256="7b7a96d8eeb472c7b8cca7ac38eae27e0a8113ef44dae5359b0eb12592b4bcf2"
source "${SCRIPT_DIR}"/common_vars.sh
source "${SCRIPT_DIR}"/tool_kit.sh
source "${SCRIPT_DIR}"/signal_trap.sh