From 014179d9f4aa70402af03413fdbbff93e8371b71 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Wed, 12 Jun 2024 14:22:35 +0200 Subject: [PATCH] Toolchain: ELPA 2023.05.001 -> 2024.03.001 --- arch/CRAY-XC40-gnu.psmp | 6 +++--- arch/CRAY-XC50-gnu.psmp | 6 +++--- arch/JURECA-cpu.psmp | 6 +++--- arch/JURECA-gpu.psmp | 6 +++--- arch/Linux-gnu-aarch64.psmp | 6 +++--- arch/Linux-gnu-x86_64.psmp | 6 +++--- arch/Linux-intel-x86_64.psmp | 6 +++--- tools/toolchain/scripts/stage5/install_elpa.sh | 4 ++-- 8 files changed, 23 insertions(+), 23 deletions(-) diff --git a/arch/CRAY-XC40-gnu.psmp b/arch/CRAY-XC40-gnu.psmp index d36e4c69f1..1a8273bbed 100644 --- a/arch/CRAY-XC40-gnu.psmp +++ b/arch/CRAY-XC40-gnu.psmp @@ -4,7 +4,7 @@ # # Tested with: GNU 11.2.0, Cray-MPICH 7.7.18, # Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, -# COSMA 2.6.6, ELPA 2023.05.001, HDF5 1.14.2, +# COSMA 2.6.6, ELPA 2024.03.001, HDF5 1.14.2, # LIBINT 2.6.0, LIBPEXSI 1.2.0, LIBXC 6.2.2, # LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.9.0, # SIRIUS 7.5.2, SPGLIB 2.3.1, LIBGRPP 20231215, @@ -14,7 +14,7 @@ # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 11.06.2024 +# Last update: 12.06.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -69,7 +69,7 @@ # Set options DO_CHECKS := no USE_COSMA := 2.6.6 -USE_ELPA := 2023.05.001 +USE_ELPA := 2024.03.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 diff --git a/arch/CRAY-XC50-gnu.psmp b/arch/CRAY-XC50-gnu.psmp index 6019b16d5b..fde7ea3322 100644 --- a/arch/CRAY-XC50-gnu.psmp +++ b/arch/CRAY-XC50-gnu.psmp @@ -3,7 +3,7 @@ # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, -# Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, +# Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2024.03.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SPGLIB 2.3.1, LIBGRPP 20231215, @@ -13,7 +13,7 @@ # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 11.06.2024 +# Last update: 12.06.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -72,7 +72,7 @@ DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 #USE_DEEPMD := 2.2.7 -USE_ELPA := 2023.05.001 +USE_ELPA := 2024.03.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 diff --git a/arch/JURECA-cpu.psmp b/arch/JURECA-cpu.psmp index f4f14bca26..3e229631bc 100644 --- a/arch/JURECA-cpu.psmp +++ b/arch/JURECA-cpu.psmp @@ -5,7 +5,7 @@ # Tested with: GNU 11.3.0, ParaStationMPI, # ScaLAPACK 2.2.1, OpenBLAS 0.3.27, # FFTW 3.3.10, COSMA 2.6.6, -# ELPA 2023.05.001, HDF5 1.14.2, +# ELPA 2024.03.001, HDF5 1.14.2, # LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, # LIBXSMM 1.17, PLUMED 2.9.0, @@ -15,7 +15,7 @@ # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 09.05.2024 +# Last update: 12.06.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -56,7 +56,7 @@ SHARED := no TARGET_CPU := native USE_ACC := no USE_COSMA := 2.6.6 -USE_ELPA := 2023.05.001 +USE_ELPA := 2024.03.001 USE_FFTW := 3.3.10 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 diff --git a/arch/JURECA-gpu.psmp b/arch/JURECA-gpu.psmp index a3bf2d69e4..87ffd18595 100644 --- a/arch/JURECA-gpu.psmp +++ b/arch/JURECA-gpu.psmp @@ -5,7 +5,7 @@ # Tested with: GNU 11.3.0, ParaStationMPI, # ScaLAPACK 2.2.1, OpenBLAS 0.3.27, # FFTW 3.3.10, COSMA 2.6.6, -# ELPA 2023.05.001, HDF5 1.14.2, +# ELPA 2024.03.001, HDF5 1.14.2, # LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, # LIBXSMM 1.17, PLUMED 2.9.0, @@ -15,7 +15,7 @@ # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 09.05.2024 +# Last update: 12.06.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -57,7 +57,7 @@ SHARED := no TARGET_CPU := native USE_ACC := yes USE_COSMA := 2.6.6 -USE_ELPA := 2023.05.001 +USE_ELPA := 2024.03.001 USE_FFTW := 3.3.10 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 diff --git a/arch/Linux-gnu-aarch64.psmp b/arch/Linux-gnu-aarch64.psmp index 9ea15ad96e..ff9c61945a 100644 --- a/arch/Linux-gnu-aarch64.psmp +++ b/arch/Linux-gnu-aarch64.psmp @@ -6,7 +6,7 @@ # ScaLAPACK 2.2.1, OpenBLAS 0.3.27, # FFTW 3.3.10, HDF5 1.14.2, # LIBINT 2.6.0, LIBXC 6.2.2, -# ELPA 2023.05.001, PLUMED 2.9.0, +# 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 1.0.6, SPLA 1.6.0 @@ -14,7 +14,7 @@ # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # -# Last update: 11.06.2024 +# Last update: 12.06.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -53,7 +53,7 @@ DO_CHECKS := no SHARED := no TARGET_CPU := native USE_COSMA := 2.6.6 -USE_ELPA := 2023.05.001 +USE_ELPA := 2024.03.001 USE_FFTW := 3.3.10 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp index d86ceb76a8..59f43ce079 100644 --- a/arch/Linux-gnu-x86_64.psmp +++ b/arch/Linux-gnu-x86_64.psmp @@ -4,7 +4,7 @@ # # Tested with: GNU 14.1.0, MPICH 4.0.3 and OpenMPI 4.1.6, # ScaLAPACK 2.2.1, OpenBLAS 0.3.27, -# FFTW 3.3.10, ELPA 2023.05.001, HDF5 1.14.2, +# 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, @@ -16,7 +16,7 @@ # Optionally, GNU compiler and MPI implementation can be specified as arguments. # Replace or adapt the "module add" commands below if needed. # -# Last update: 11.06.2024 +# Last update: 12.06.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -67,7 +67,7 @@ DO_CHECKS := no SHARED := no TARGET_CPU := native USE_COSMA := 2.6.6 -USE_ELPA := 2023.05.001 +USE_ELPA := 2024.03.001 USE_FFTW := 3.3.10 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 diff --git a/arch/Linux-intel-x86_64.psmp b/arch/Linux-intel-x86_64.psmp index 69b26a41c4..923ae37b30 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 22.2 , Intel MPI, Intel MKL, -# LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2023.05.001, +# 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 1.0.6, SPLA 1.5.5 @@ -13,7 +13,7 @@ # Optionally, the Intel compiler version can be specified as argument. # Replace or adapt the "module add" commands below if needed. # -# Last update: 09.04.2024 +# Last update: 12.06.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -55,7 +55,7 @@ DO_CHECKS := no SHARED := no TARGET_CPU := native USE_COSMA := 2.6.6 -USE_ELPA := 2023.05.001 +USE_ELPA := 2024.03.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 diff --git a/tools/toolchain/scripts/stage5/install_elpa.sh b/tools/toolchain/scripts/stage5/install_elpa.sh index b784f9b081..1cbac3c32d 100755 --- a/tools/toolchain/scripts/stage5/install_elpa.sh +++ b/tools/toolchain/scripts/stage5/install_elpa.sh @@ -7,8 +7,8 @@ SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)" # From https://elpa.mpcdf.mpg.de/software/tarball-archive/ELPA_TARBALL_ARCHIVE.html -elpa_ver="2023.05.001" -elpa_sha256="ec64be5d6522810d601a3b8e6a31720e3c3eb4af33a434d8a64570d76e6462b6" +elpa_ver="2024.03.001" +elpa_sha256="41c6cbf56d2dac26443faaba8a77307d261bf511682a64b96e24def77c813622" source "${SCRIPT_DIR}"/common_vars.sh source "${SCRIPT_DIR}"/tool_kit.sh