From 2b4c62a9ceec4269c1896445d602f09fdf2e0a42 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Fri, 20 May 2022 10:12:21 +0200 Subject: [PATCH] LIBXC 5.2.2 -> 5.2.3 --- arch/CRAY-XC40-gnu.psmp | 8 ++++---- arch/CRAY-XC50-gnu.psmp | 8 ++++---- arch/Linux-gnu-aarch64-static.ssmp | 6 +++--- arch/Linux-gnu-aarch64.psmp | 8 ++++---- arch/Linux-gnu-x86_64-static.ssmp | 14 +++++++------- arch/Linux-gnu-x86_64.psmp | 10 +++++----- arch/Linux-intel-x86_64.psmp | 8 ++++---- tools/toolchain/scripts/stage3/install_libxc.sh | 4 ++-- 8 files changed, 33 insertions(+), 33 deletions(-) diff --git a/arch/CRAY-XC40-gnu.psmp b/arch/CRAY-XC40-gnu.psmp index c00b4efdce..92bc53b059 100644 --- a/arch/CRAY-XC40-gnu.psmp +++ b/arch/CRAY-XC40-gnu.psmp @@ -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 ${PWD}/tools/toolchain/install/setup; \ @@ -66,7 +66,7 @@ USE_ELPA := 2021.11.002 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 210412 -USE_LIBXC := 5.2.2 +USE_LIBXC := 5.2.3 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd diff --git a/arch/CRAY-XC50-gnu.psmp b/arch/CRAY-XC50-gnu.psmp index 6cf7bace90..28bb673644 100644 --- a/arch/CRAY-XC50-gnu.psmp +++ b/arch/CRAY-XC50-gnu.psmp @@ -4,14 +4,14 @@ # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.5.1, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0, -# LIBXC 5.2.2, LIBVORI 210412, LIBXSMM 1.17, PLUMED 2.8.0, +# LIBXC 5.2.3, LIBVORI 210412, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.1, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Author: Matthias Krack (16.05.2022) +# Author: Matthias Krack (20.05.2022) # # \ if [ "${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 ${PWD}/tools/toolchain/install/setup; \ @@ -69,7 +69,7 @@ USE_ELPA := 2021.11.002 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 210412 -USE_LIBXC := 5.2.2 +USE_LIBXC := 5.2.3 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd diff --git a/arch/Linux-gnu-aarch64-static.ssmp b/arch/Linux-gnu-aarch64-static.ssmp index 8fd0391692..e432226b07 100644 --- a/arch/Linux-gnu-aarch64-static.ssmp +++ b/arch/Linux-gnu-aarch64-static.ssmp @@ -3,7 +3,7 @@ # CP2K (GNU aarch64) arch file for a serial static ARM64 binary # # Tested with: GNU 11.2.0, FFTW 3.3.10, LIBINT 2.6.0, LIBBVORI 210412, -# LIBXC 5.2.2, OpenBLAS 0.3.20, SPGLIB 1.16.2 +# LIBXC 5.2.3, OpenBLAS 0.3.20, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # @@ -16,7 +16,7 @@ exit 1; \ fi; \ this_file=${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 diff --git a/arch/Linux-gnu-aarch64.psmp b/arch/Linux-gnu-aarch64.psmp index de6c7769a8..3b49d7877d 100644 --- a/arch/Linux-gnu-aarch64.psmp +++ b/arch/Linux-gnu-aarch64.psmp @@ -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=${BASH_SOURCE##*/}; \ cd tools/toolchain; \ - ./install_cp2k_toolchain.sh --install-all --with-gcc --with-mpich; \ + ./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc --with-mpich; \ source ./install/setup; \ cd ../..; \ echo; \ @@ -44,7 +44,7 @@ USE_FFTW := 3.3.10 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 210412 -USE_LIBXC := 5.2.2 +USE_LIBXC := 5.2.3 #USE_LIBXSMM := 1.17 USE_OPENBLAS := 0.3.20 USE_PLUMED := 2.8.0 diff --git a/arch/Linux-gnu-x86_64-static.ssmp b/arch/Linux-gnu-x86_64-static.ssmp index abc2a177b1..2c0867a9e4 100644 --- a/arch/Linux-gnu-x86_64-static.ssmp +++ b/arch/Linux-gnu-x86_64-static.ssmp @@ -3,12 +3,12 @@ # CP2K (GNU) arch file for a serial static x86_64 binary # # Tested with: GNU 11.2.0, FFTW 3.3.10, LIBINT 2.6.0, LIBBVORI 210412, -# LIBXC 5.2.2, OpenBLAS 0.3.20, SPGLIB 1.16.2 +# LIBXC 5.2.3, OpenBLAS 0.3.20, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # Add "generic" as argument to compile for a generic x86_64 target. # -# Author: Matthias Krack (23.03.2022) +# Author: Matthias Krack (20.05.2022) # # \ if [[ "${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 diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp index 563febdcdc..6d2caf53b8 100644 --- a/arch/Linux-gnu-x86_64.psmp +++ b/arch/Linux-gnu-x86_64.psmp @@ -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 ${2}; \ module list; \ - ./install_cp2k_toolchain.sh --install-all --with-gcc=system --with-mpich=system; \ + ./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc=system --with-mpich=system; \ else \ - ./install_cp2k_toolchain.sh --install-all --with-gcc --with-mpich; \ + ./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc --with-mpich; \ fi; \ source ./install/setup; \ cd ../..; \ @@ -54,7 +54,7 @@ USE_FFTW := 3.3.10 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 210412 -USE_LIBXC := 5.2.2 +USE_LIBXC := 5.2.3 USE_LIBXSMM := 1.17 USE_OPENBLAS := 0.3.20 USE_PLUMED := 2.8.0 diff --git a/arch/Linux-intel-x86_64.psmp b/arch/Linux-intel-x86_64.psmp index 1deda24d0b..02a28910ff 100644 --- a/arch/Linux-intel-x86_64.psmp +++ b/arch/Linux-intel-x86_64.psmp @@ -3,7 +3,7 @@ # CP2K (Intel/MKL x86_64) arch file for Linux clusters # # Tested with: Intel 20.4/21.4/22.1 , Intel MPI, Intel MKL, -# LIBINT 2.6.0, LIBXC 5.2.2, ELPA 2021.11.002, +# LIBINT 2.6.0, LIBXC 5.2.3, ELPA 2021.11.002, # PLUMED 2.8.0, SPGLIB 1.16.2, LIBVORI 210412, # GSL 2.7, COSMA 2.5.1, SIRIUS 7.3.1 # on the Merlin cluster (PSI) @@ -13,7 +13,7 @@ # Optionally, the Intel compiler version can be specified as argument. # Replace or adapt the "module add" commands below if needed. # -# Author: Matthias Krack (16.05.2022) +# Author: Matthias Krack (20.05.2022) # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -27,7 +27,7 @@ module add ${1}; \ module list; \ fi; \ - ./install_cp2k_toolchain.sh --install-all --with-intelmpi --with-mkl; \ + ./install_cp2k_toolchain.sh --install-all --no-arch-files --with-intelmpi --with-mkl; \ source ./install/setup; \ cd ../..; \ echo; \ @@ -50,7 +50,7 @@ USE_ELPA := 2021.11.002 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 210412 -USE_LIBXC := 5.2.2 +USE_LIBXC := 5.2.3 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 USE_SIRIUS := 7.3.1 diff --git a/tools/toolchain/scripts/stage3/install_libxc.sh b/tools/toolchain/scripts/stage3/install_libxc.sh index 263d569529..aa5f897fb2 100755 --- a/tools/toolchain/scripts/stage3/install_libxc.sh +++ b/tools/toolchain/scripts/stage3/install_libxc.sh @@ -6,8 +6,8 @@ [ "${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