From 30f14bb71c87d9dc24f7f010b215385f45975aa1 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Thu, 28 Mar 2024 16:49:04 +0100 Subject: [PATCH] Update arch files --- arch/CRAY-XC40-gnu.psmp | 5 +++-- arch/CRAY-XC50-gnu.psmp | 5 +++-- arch/JURECA-cpu.psmp | 7 ++++--- arch/JURECA-gpu.psmp | 7 ++++--- arch/Linux-gnu-aarch64.psmp | 6 +++--- arch/Linux-gnu-x86_64.psmp | 6 +++--- arch/Linux-intel-x86_64.psmp | 6 +++--- 7 files changed, 23 insertions(+), 19 deletions(-) diff --git a/arch/CRAY-XC40-gnu.psmp b/arch/CRAY-XC40-gnu.psmp index 6c5fc60de4..7f447b85cf 100644 --- a/arch/CRAY-XC40-gnu.psmp +++ b/arch/CRAY-XC40-gnu.psmp @@ -14,7 +14,7 @@ # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 19.03.2024 +# Last update: 28.03.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -48,6 +48,7 @@ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_mc_gnu_psmp"; \ cd tools/toolchain; \ + rm -rf build; \ ./install_cp2k_toolchain.sh -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ @@ -258,7 +259,7 @@ ifneq ($(USE_HDF5),) CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a - LIBS += $(HDF5_LIB)/libhdf5_hl.a + LIBS += $(HDF5_LIB)/libhdf5_f90cstub.a LIBS += $(HDF5_LIB)/libhdf5.a endif diff --git a/arch/CRAY-XC50-gnu.psmp b/arch/CRAY-XC50-gnu.psmp index c91db8c410..53b20765dd 100644 --- a/arch/CRAY-XC50-gnu.psmp +++ b/arch/CRAY-XC50-gnu.psmp @@ -13,7 +13,7 @@ # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 19.03.2024 +# Last update: 28.03.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -49,6 +49,7 @@ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ + rm -rf build; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-hdf5 --with-libvdwxc --with-pexsi --with-plumed --with-sirius=no --with-spfft --with-spla; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ @@ -306,7 +307,7 @@ ifneq ($(USE_HDF5),) CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a - LIBS += $(HDF5_LIB)/libhdf5_hl.a + LIBS += $(HDF5_LIB)/libhdf5_f90cstub.a LIBS += $(HDF5_LIB)/libhdf5.a endif diff --git a/arch/JURECA-cpu.psmp b/arch/JURECA-cpu.psmp index ee4257575e..c746457b3c 100644 --- a/arch/JURECA-cpu.psmp +++ b/arch/JURECA-cpu.psmp @@ -15,7 +15,7 @@ # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 19.03.2024 +# Last update: 28.03.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -32,6 +32,7 @@ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_jureca_cpu_psmp"; \ cd tools/toolchain; \ + rm -rf build; \ ./install_cp2k_toolchain.sh --enable-cuda=no --install-all -j32 --no-arch-files --with-gcc=system --with-mpich=system; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ @@ -328,10 +329,10 @@ ifneq ($(USE_HDF5),) CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 ifeq ($(SHARED), yes) - LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5_hl -lhdf5 + LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5 else LIBS += $(HDF5_LIB)/libhdf5_fortran.a - LIBS += $(HDF5_LIB)/libhdf5_hl.a + LIBS += $(HDF5_LIB)/libhdf5_f90cstub.a LIBS += $(HDF5_LIB)/libhdf5.a endif endif diff --git a/arch/JURECA-gpu.psmp b/arch/JURECA-gpu.psmp index 411e736c8c..849cee81f3 100644 --- a/arch/JURECA-gpu.psmp +++ b/arch/JURECA-gpu.psmp @@ -15,7 +15,7 @@ # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 19.03.2024 +# Last update: 28.03.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -33,6 +33,7 @@ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_jureca_gpu_psmp"; \ cd tools/toolchain; \ + rm -rf build; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=A100 --install-all -j32 --no-arch-files --with-gcc=system --with-mpich=system; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ @@ -329,10 +330,10 @@ ifneq ($(USE_HDF5),) CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 ifeq ($(SHARED), yes) - LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5_hl -lhdf5 + LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5 else LIBS += $(HDF5_LIB)/libhdf5_fortran.a - LIBS += $(HDF5_LIB)/libhdf5_hl.a + LIBS += $(HDF5_LIB)/libhdf5_f90cstub.a LIBS += $(HDF5_LIB)/libhdf5.a endif endif diff --git a/arch/Linux-gnu-aarch64.psmp b/arch/Linux-gnu-aarch64.psmp index a19d40f1a8..125e35a826 100644 --- a/arch/Linux-gnu-aarch64.psmp +++ b/arch/Linux-gnu-aarch64.psmp @@ -4,7 +4,7 @@ # # Tested with: GNU 12.3.0, MPICH 4.0.3, # ScaLAPACK 2.2.1, OpenBLAS 0.3.26, -# FFTW 3.3.10, HDF5 1.14.3, +# FFTW 3.3.10, HDF5 1.14.2, # LIBINT 2.6.0, LIBXC 6.2.2, # ELPA 2023.05.001, PLUMED 2.9.0, # SPGLIB 2.3.1, LIBVORI 220621, @@ -14,7 +14,7 @@ # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # -# Last update: 27.03.2024 +# Last update: 28.03.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -55,7 +55,7 @@ TARGET_CPU := native USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_FFTW := 3.3.10 -USE_HDF5 := 1.14.3 +USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp index d35ebd3d86..a8a1bc412b 100644 --- a/arch/Linux-gnu-x86_64.psmp +++ b/arch/Linux-gnu-x86_64.psmp @@ -4,7 +4,7 @@ # # Tested with: GNU 13.1.0, MPICH 4.0.3 and OpenMPI 4.1.5, # ScaLAPACK 2.2.1, OpenBLAS 0.3.26, -# FFTW 3.3.10, ELPA 2023.05.001, HDF5 1.14.3, +# FFTW 3.3.10, ELPA 2023.05.001, HDF5 1.14.2, # LIBINT 2.6.0, LIBXC 6.2.2, PLUMED 2.9.0, # SPGLIB 2.3.1, LIBVORI 220621, GSL 2.7, # COSMA 2.6.6, SIRIUS 7.5.2, LIBTORCH 1.12.1, @@ -16,7 +16,7 @@ # Optionally, GNU compiler and MPI implementation can be specified as arguments. # Replace or adapt the "module add" commands below if needed. # -# Last update: 27.03.2024 +# Last update: 28.03.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -69,7 +69,7 @@ TARGET_CPU := native USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_FFTW := 3.3.10 -USE_HDF5 := 1.14.3 +USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 diff --git a/arch/Linux-intel-x86_64.psmp b/arch/Linux-intel-x86_64.psmp index b47330a2c9..c9f88a9cfd 100644 --- a/arch/Linux-intel-x86_64.psmp +++ b/arch/Linux-intel-x86_64.psmp @@ -5,7 +5,7 @@ # Tested with: Intel 22.2 , Intel MPI, Intel MKL, # LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2023.05.001, # PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621, -# GSL 2.7, COSMA 2.6.6, HDF5 1.14.3, SIRIUS 7.5.2, +# GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2, # LIBGRPP 20231215, SPFFT 1.0.6, SPLA 1.5.5 # # Usage: Source this arch file and then run make as instructed. @@ -13,7 +13,7 @@ # Optionally, the Intel compiler version can be specified as argument. # Replace or adapt the "module add" commands below if needed. # -# Last update: 27.03.2024 +# Last update: 28.03.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -56,7 +56,7 @@ SHARED := no TARGET_CPU := native USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 -USE_HDF5 := 1.14.3 +USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0