From 8ee2c821e6c468972f53c32209a7591c8167ced2 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Tue, 6 Aug 2024 00:29:41 +0200 Subject: [PATCH] Update arch files --- arch/Darwin-gnu-arm64.ssmp | 1 + arch/Eiger-mc-gnu.psmp | 6 +++--- arch/Eiger-mc-intel.psmp | 6 +++--- arch/Linux-gnu-aarch64-static.ssmp | 7 ++++--- arch/Linux-gnu-aarch64.psmp | 6 +++--- arch/Linux-gnu-x86_64-static.ssmp | 7 ++++--- arch/Linux-gnu-x86_64.psmp | 8 ++++---- arch/Linux-intel-x86_64.psmp | 6 +++--- 8 files changed, 25 insertions(+), 22 deletions(-) diff --git a/arch/Darwin-gnu-arm64.ssmp b/arch/Darwin-gnu-arm64.ssmp index bbd0218429..eb4eed47f7 100644 --- a/arch/Darwin-gnu-arm64.ssmp +++ b/arch/Darwin-gnu-arm64.ssmp @@ -21,6 +21,7 @@ fi; \ this_file=${BASH_SOURCE##*/}; \ cd tools/toolchain; \ + rm -rf build; \ [[ -z "${target_cpu}" ]] && target_cpu="native"; \ if $(command -v brew >/dev/null 2>&1); then \ brew install cmake; \ diff --git a/arch/Eiger-mc-gnu.psmp b/arch/Eiger-mc-gnu.psmp index f3a27bbed9..1c5bf3084c 100644 --- a/arch/Eiger-mc-gnu.psmp +++ b/arch/Eiger-mc-gnu.psmp @@ -6,14 +6,14 @@ # LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2024.03.001, # PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621, # GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2, -# LIBGRPP 20231215, SPFFT 1.1.0, SPLA 1.6.1, +# LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1, # DFTD4 3.6.0, QUIP 0.9.10 # on the Alps/Eiger (CSCS) # # Usage: Source this arch file and then run make as instructed. # Replace or adapt the "module load" commands below if needed. # -# Last update: 26.07.2024 +# Last update: 04.08.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -54,7 +54,7 @@ USE_COSMA := 2.6.6 USE_DFTD4 := 3.6.0 USE_ELPA := 2024.03.001 USE_HDF5 := 1.14.2 -USE_LIBGRPP := 20231215 +USE_LIBGRPP := 20231225 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 #USE_LIBTORCH := 1.12.1 diff --git a/arch/Eiger-mc-intel.psmp b/arch/Eiger-mc-intel.psmp index 9b6930eadd..ae4185005b 100644 --- a/arch/Eiger-mc-intel.psmp +++ b/arch/Eiger-mc-intel.psmp @@ -6,14 +6,14 @@ # LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2024.03.001, # PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621, # GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2, -# LIBGRPP 20231215, SPFFT 1.1.0, SPLA 1.6.1, +# LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1, # DFTD4 3.6.0 # on the Alps/Eiger (CSCS) # # Usage: Source this arch file and then run make as instructed. # Replace or adapt the "module load" commands below if needed. # -# Last update: 26.07.2024 +# Last update: 04.08.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -51,7 +51,7 @@ USE_COSMA := 2.6.6 USE_DFTD4 := 3.6.0 USE_ELPA := 2024.03.001 USE_HDF5 := 1.14.2 -USE_LIBGRPP := 20231215 +USE_LIBGRPP := 20231225 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 #USE_LIBTORCH := 1.12.1 diff --git a/arch/Linux-gnu-aarch64-static.ssmp b/arch/Linux-gnu-aarch64-static.ssmp index 849cadc4e1..dccbd6bcac 100644 --- a/arch/Linux-gnu-aarch64-static.ssmp +++ b/arch/Linux-gnu-aarch64-static.ssmp @@ -4,11 +4,11 @@ # # Tested with: GNU 14.1.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621, # LIBXC 6.2.2, OpenBLAS 0.3.27, SPGLIB 2.3.1, DFTD4 3.6.0, -# LIBGRPP 20231215 +# LIBGRPP 20231225 # # Usage: Source this arch file and then run make as instructed. # -# Last update: 05.07.2024 +# Last update: 04.08.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -18,6 +18,7 @@ fi; \ this_file=${BASH_SOURCE##*/}; \ cd tools/toolchain; \ + rm -rf build; \ [[ -z "${target_cpu}" ]] && target_cpu="native"; \ ./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-libxsmm=no; \ source ./install/setup; \ @@ -37,7 +38,7 @@ TARGET_CPU := native GNU_VER := $(shell gcc -dumpfullversion) USE_DFTD4 := 3.6.0 USE_FFTW := 3.3.10 -USE_LIBGRPP := 20231215 +USE_LIBGRPP := 20231225 USE_LIBINT := 2.6.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 diff --git a/arch/Linux-gnu-aarch64.psmp b/arch/Linux-gnu-aarch64.psmp index 5aac25771a..bba02d5e62 100644 --- a/arch/Linux-gnu-aarch64.psmp +++ b/arch/Linux-gnu-aarch64.psmp @@ -9,13 +9,13 @@ # ELPA 2024.03.001, PLUMED 2.9.0, # SPGLIB 2.3.1, LIBVORI 220621, # GSL 2.7, COSMA 2.6.6, SIRIUS 7.5.2, -# LIBGRPP 20231215, SPFFT 1.1.0, SPLA 1.6.1, +# LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1, # DFTD4 3.6.0 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # -# Last update: 05.07.2024 +# Last update: 04.08.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -59,7 +59,7 @@ USE_DFTD4 := 3.6.0 USE_ELPA := 2024.03.001 USE_FFTW := 3.3.10 USE_HDF5 := 1.14.2 -USE_LIBGRPP := 20231215 +USE_LIBGRPP := 20231225 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 diff --git a/arch/Linux-gnu-x86_64-static.ssmp b/arch/Linux-gnu-x86_64-static.ssmp index b82032a1de..1b8845ba1e 100644 --- a/arch/Linux-gnu-x86_64-static.ssmp +++ b/arch/Linux-gnu-x86_64-static.ssmp @@ -4,11 +4,11 @@ # # Tested with: GNU 14.1.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621, # LIBXC 6.2.2, OpenBLAS 0.3.27, SPGLIB 2.3.1, LIBVORI 220621, -# LIBGRPP 20231215, DFTD4 3.6.0 +# LIBGRPP 20231225, DFTD4 3.6.0 # # Usage: Source this arch file and then run make as instructed. # -# Last update: 09.05.2024 +# Last update: 04.08.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -18,6 +18,7 @@ fi; \ this_file=${BASH_SOURCE##*/}; \ cd tools/toolchain; \ + rm -rf build; \ [[ -z "${target_cpu}" ]] && target_cpu="native"; \ echo "Found GCC $(gcc -dumpfullversion) compiler"; \ ./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-dftd4; \ @@ -38,7 +39,7 @@ TARGET_CPU := native GNU_VER := $(shell gcc -dumpfullversion) USE_DFTD4 := 3.6.0 USE_FFTW := 3.3.10 -USE_LIBGRPP := 20231215 +USE_LIBGRPP := 20231225 USE_LIBINT := 2.6.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp index 5828050c59..48397dc848 100644 --- a/arch/Linux-gnu-x86_64.psmp +++ b/arch/Linux-gnu-x86_64.psmp @@ -2,13 +2,13 @@ # # CP2K (GNU x86_64) arch file for Linux clusters # -# Tested with: GNU 14.1.0, MPICH 4.0.3 and OpenMPI 5.0.3, +# Tested with: GNU 14.1.0, MPICH 4.0.3 and OpenMPI 5.0.5, # ScaLAPACK 2.2.1, OpenBLAS 0.3.27, # FFTW 3.3.10, ELPA 2024.03.001, HDF5 1.14.2, # LIBINT 2.6.0, LIBXC 6.2.2, PLUMED 2.9.0, # SPGLIB 2.3.1, LIBVORI 220621, GSL 2.7, # COSMA 2.6.6, SIRIUS 7.5.2, LIBTORCH 1.12.1, -# LIBGRPP 20231215, SPFFT 1.1.0, SPLA 1.6.1, +# LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1, # DFTD4 3.6.0 # on the Merlin cluster (PSI) # @@ -17,7 +17,7 @@ # Optionally, GNU compiler and MPI implementation can be specified as arguments. # Replace or adapt the "module add" commands below if needed. # -# Last update: 24.07.2024 +# Last update: 04.08.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -75,7 +75,7 @@ USE_DFTD4 := 3.6.0 USE_ELPA := 2024.03.001 USE_FFTW := 3.3.10 USE_HDF5 := 1.14.2 -USE_LIBGRPP := 20231215 +USE_LIBGRPP := 20231225 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBTORCH := 1.12.1 diff --git a/arch/Linux-intel-x86_64.psmp b/arch/Linux-intel-x86_64.psmp index 2c986afaff..6c5efd339a 100644 --- a/arch/Linux-intel-x86_64.psmp +++ b/arch/Linux-intel-x86_64.psmp @@ -6,7 +6,7 @@ # LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2024.03.001, # PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621, # GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2, -# LIBGRPP 20231215, SPFFT 1.1.0, SPLA 1.6.1, +# LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1, # DFTD4 3.6.0 # on the Merlin cluster (PSI) # @@ -15,7 +15,7 @@ # Optionally, the Intel compiler version can be specified as argument. # Replace or adapt the "module add" commands below if needed. # -# Last update: 02.07.2024 +# Last update: 04.08.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -60,7 +60,7 @@ USE_COSMA := 2.6.6 USE_DFTD4 := 3.6.0 USE_ELPA := 2024.03.001 USE_HDF5 := 1.14.2 -USE_LIBGRPP := 20231215 +USE_LIBGRPP := 20231225 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 #USE_LIBTORCH := 1.12.1