diff --git a/arch/JURECA-cpu.psmp b/arch/JURECA-cpu.psmp index 9a5c1e4647..2cc0d02e4b 100644 --- a/arch/JURECA-cpu.psmp +++ b/arch/JURECA-cpu.psmp @@ -3,7 +3,7 @@ # CP2K arch file for JURECA at FZ Juelich (2 AMD EPYC 7742 CPUs per node) # # Tested with: GNU 11.3.0, ParaStationMPI, -# ScaLAPACK 2.2.1, OpenBLAS 0.3.27, +# ScaLAPACK 2.2.1, OpenBLAS 0.3.28, # FFTW 3.3.10, COSMA 2.6.6, # ELPA 2024.03.001, HDF5 1.14.2, # LIBINT 2.6.0, LIBPEXSI 1.2.0, @@ -15,7 +15,7 @@ # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 12.06.2024 +# Last update: 12.08.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -65,7 +65,7 @@ USE_LIBTORCH := 1.12.1 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 -USE_OPENBLAS := 0.3.27 +USE_OPENBLAS := 0.3.28 USE_PLUMED := 2.9.0 USE_QUIP := 0.9.10 USE_SCALAPACK := 2.2.1 diff --git a/arch/JURECA-gpu.psmp b/arch/JURECA-gpu.psmp index 1bbb3c6510..ec526936a1 100644 --- a/arch/JURECA-gpu.psmp +++ b/arch/JURECA-gpu.psmp @@ -3,7 +3,7 @@ # CP2K arch file for JURECA at FZ Juelich (2 AMD EPYC 7742 CPUs and 4 A100 GPUs per node) # # Tested with: GNU 11.3.0, ParaStationMPI, -# ScaLAPACK 2.2.1, OpenBLAS 0.3.27, +# ScaLAPACK 2.2.1, OpenBLAS 0.3.28, # FFTW 3.3.10, COSMA 2.6.6, # ELPA 2024.03.001, HDF5 1.14.2, # LIBINT 2.6.0, LIBPEXSI 1.2.0, @@ -15,7 +15,7 @@ # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 12.06.2024 +# Last update: 12.08.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -66,7 +66,7 @@ USE_LIBTORCH := 1.12.1 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 -USE_OPENBLAS := 0.3.27 +USE_OPENBLAS := 0.3.28 USE_PLUMED := 2.9.0 USE_QUIP := 0.9.10 USE_SCALAPACK := 2.2.1 diff --git a/arch/Linux-gnu-aarch64-static.ssmp b/arch/Linux-gnu-aarch64-static.ssmp index dccbd6bcac..4cf1670dfd 100644 --- a/arch/Linux-gnu-aarch64-static.ssmp +++ b/arch/Linux-gnu-aarch64-static.ssmp @@ -3,12 +3,12 @@ # CP2K (GNU aarch64) arch file for a serial static ARM64 binary # # 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, +# LIBXC 6.2.2, OpenBLAS 0.3.28, SPGLIB 2.3.1, DFTD4 3.6.0, # LIBGRPP 20231225 # # Usage: Source this arch file and then run make as instructed. # -# Last update: 04.08.2024 +# Last update: 12.08.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -42,7 +42,7 @@ USE_LIBGRPP := 20231225 USE_LIBINT := 2.6.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 -USE_OPENBLAS := 0.3.27 +USE_OPENBLAS := 0.3.28 USE_SPGLIB := 2.3.1 LMAX := 5 diff --git a/arch/Linux-gnu-aarch64.psmp b/arch/Linux-gnu-aarch64.psmp index bba02d5e62..0b803af127 100644 --- a/arch/Linux-gnu-aarch64.psmp +++ b/arch/Linux-gnu-aarch64.psmp @@ -3,7 +3,7 @@ # CP2K (GNU aarch64) arch file for Linux clusters # # Tested with: GNU 14.1.0, MPICH 4.0.3, -# ScaLAPACK 2.2.1, OpenBLAS 0.3.27, +# ScaLAPACK 2.2.1, OpenBLAS 0.3.28, # FFTW 3.3.10, HDF5 1.14.2, # LIBINT 2.6.0, LIBXC 6.2.2, # ELPA 2024.03.001, PLUMED 2.9.0, @@ -15,7 +15,7 @@ # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # -# Last update: 04.08.2024 +# Last update: 12.08.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -65,7 +65,7 @@ USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 #USE_LIBXSMM := 1.17 -USE_OPENBLAS := 0.3.27 +USE_OPENBLAS := 0.3.28 USE_PLUMED := 2.9.0 USE_QUIP := 0.9.10 USE_SCALAPACK := 2.2.1 diff --git a/arch/Linux-gnu-x86_64-static.ssmp b/arch/Linux-gnu-x86_64-static.ssmp index 1b8845ba1e..ceff55e756 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 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, +# LIBXC 6.2.2, OpenBLAS 0.3.28, SPGLIB 2.3.1, LIBVORI 220621, # LIBGRPP 20231225, DFTD4 3.6.0 # # Usage: Source this arch file and then run make as instructed. # -# Last update: 04.08.2024 +# Last update: 12.08.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -43,7 +43,7 @@ USE_LIBGRPP := 20231225 USE_LIBINT := 2.6.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 -USE_OPENBLAS := 0.3.27 +USE_OPENBLAS := 0.3.28 USE_SPGLIB := 2.3.1 LMAX := 5 diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp index 48397dc848..333d4a11f1 100644 --- a/arch/Linux-gnu-x86_64.psmp +++ b/arch/Linux-gnu-x86_64.psmp @@ -3,7 +3,7 @@ # CP2K (GNU x86_64) arch file for Linux clusters # # Tested with: GNU 14.1.0, MPICH 4.0.3 and OpenMPI 5.0.5, -# ScaLAPACK 2.2.1, OpenBLAS 0.3.27, +# ScaLAPACK 2.2.1, OpenBLAS 0.3.28, # 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, @@ -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: 04.08.2024 +# Last update: 12.08.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -82,7 +82,7 @@ USE_LIBTORCH := 1.12.1 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 -USE_OPENBLAS := 0.3.27 +USE_OPENBLAS := 0.3.28 USE_PLUMED := 2.9.0 USE_QUIP := 0.9.10 USE_SCALAPACK := 2.2.1 diff --git a/tools/toolchain/scripts/get_openblas_arch.sh b/tools/toolchain/scripts/get_openblas_arch.sh index ec8ee92f81..11cda226b8 100755 --- a/tools/toolchain/scripts/get_openblas_arch.sh +++ b/tools/toolchain/scripts/get_openblas_arch.sh @@ -6,8 +6,8 @@ [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)" -openblas_ver="0.3.27" # Keep in sync with install_openblas.sh -openblas_sha256="aa2d68b1564fe2b13bc292672608e9cdeeeb6dc34995512e65c3b10f4599e897" +openblas_ver="0.3.28" # Keep in sync with install_openblas.sh +openblas_sha256="f1003466ad074e9b0c8d421a204121100b0751c96fc6fcf3d1456bd12f8a00a1" openblas_pkg="OpenBLAS-${openblas_ver}.tar.gz" source "${SCRIPT_DIR}"/common_vars.sh diff --git a/tools/toolchain/scripts/stage2/install_openblas.sh b/tools/toolchain/scripts/stage2/install_openblas.sh index 83d27468ab..e0be7fc1e9 100755 --- a/tools/toolchain/scripts/stage2/install_openblas.sh +++ b/tools/toolchain/scripts/stage2/install_openblas.sh @@ -6,8 +6,8 @@ [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)" -openblas_ver="0.3.27" # Keep in sync with get_openblas_arch.sh -openblas_sha256="aa2d68b1564fe2b13bc292672608e9cdeeeb6dc34995512e65c3b10f4599e897" +openblas_ver="0.3.28" # Keep in sync with get_openblas_arch.sh +openblas_sha256="f1003466ad074e9b0c8d421a204121100b0751c96fc6fcf3d1456bd12f8a00a1" openblas_pkg="OpenBLAS-${openblas_ver}.tar.gz" source "${SCRIPT_DIR}"/common_vars.sh