mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
Turn HDF5 library to a general dependency
This commit is contained in:
Matthias Krack
parent
967ffb23fc
commit
e49da1f770
8 changed files with 158 additions and 81 deletions
|
|
@ -2,16 +2,18 @@
|
|||
#
|
||||
# CP2K arch file for Cray-XC40 (Piz Daint, CSCS, multi-core partition)
|
||||
#
|
||||
# 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, LIBINT 2.6.0, LIBPEXSI 1.2.0,
|
||||
# LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2,
|
||||
# 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 1.12.0,
|
||||
# LIBINT 2.6.0, LIBPEXSI 1.2.0, LIBXC 6.2.2,
|
||||
# LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2,
|
||||
# SIRIUS 7.4.3, 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.
|
||||
#
|
||||
# Last update: 09.08.2023
|
||||
# Last update: 28.08.2023
|
||||
#
|
||||
# \
|
||||
if [ "${0}" = "${BASH_SOURCE}" ]; then \
|
||||
|
|
@ -66,6 +68,7 @@
|
|||
DO_CHECKS := no
|
||||
USE_COSMA := 2.6.6
|
||||
USE_ELPA := 2023.05.001
|
||||
USE_HDF5 := 1.12.0
|
||||
USE_LIBINT := 2.6.0
|
||||
USE_LIBPEXSI := 1.2.0
|
||||
USE_LIBVORI := 220621
|
||||
|
|
@ -79,7 +82,6 @@ USE_SPGLIB := 1.16.2
|
|||
LIBVDWXC_VER := 0.4.0
|
||||
SPFFT_VER := 1.0.6
|
||||
SPLA_VER := 1.5.5
|
||||
HDF5_VER := 1.12.0
|
||||
# Only needed for LIBPEXSI
|
||||
SCOTCH_VER := 6.0.0
|
||||
SUPERLU_VER := 6.1.0
|
||||
|
|
@ -207,8 +209,6 @@ endif
|
|||
|
||||
ifneq ($(USE_SIRIUS),)
|
||||
USE_SIRIUS := $(strip $(USE_SIRIUS))
|
||||
HDF5_VER := $(strip $(HDF5_VER))
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
|
||||
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
|
||||
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
|
||||
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
|
||||
|
|
@ -224,7 +224,6 @@ ifneq ($(USE_SIRIUS),)
|
|||
CFLAGS += -I$(SPFFT_INC)
|
||||
CFLAGS += -I$(SPLA_INC)
|
||||
CFLAGS += -I$(SIRIUS_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
DFLAGS += -D__LIBVDWXC
|
||||
DFLAGS += -D__SPFFT
|
||||
DFLAGS += -D__SPLA
|
||||
|
|
@ -233,7 +232,6 @@ ifneq ($(USE_SIRIUS),)
|
|||
LIBS += $(SPLA_LIB)/libspla.a
|
||||
LIBS += $(SPFFT_LIB)/libspfft.a
|
||||
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
|
||||
ifneq ($(USE_COSMA),)
|
||||
|
|
@ -256,6 +254,15 @@ ifneq ($(USE_GSL),)
|
|||
LIBS += $(GSL_LIB)/libgsl.a
|
||||
endif
|
||||
|
||||
ifneq ($(USE_HDF5),)
|
||||
USE_HDF5 := $(strip $(USE_HDF5))
|
||||
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
|
||||
CFLAGS += -I$(HDF5_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
|
||||
CFLAGS += $(DFLAGS)
|
||||
|
||||
FCFLAGS := $(CFLAGS)
|
||||
|
|
|
|||
|
|
@ -2,16 +2,17 @@
|
|||
#
|
||||
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
|
||||
#
|
||||
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
|
||||
# COSMA 2.6.6, ELPA 2023.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
|
||||
# LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2,
|
||||
# SIRIUS 7.4.3, SPGLIB 1.16.2
|
||||
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1,
|
||||
# Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001,
|
||||
# HDF5 1.12.0, LIBINT 2.6.0, LIBPEXSI 1.2.0,
|
||||
# LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
|
||||
# PLUMED 2.8.2, SIRIUS 7.4.3, SPGLIB 1.16.2
|
||||
#
|
||||
# Usage: Source this arch file and then run make as instructed.
|
||||
# A full toolchain installation is performed as default.
|
||||
# Replace or adapt the "module add" commands below if needed.
|
||||
#
|
||||
# Last update: 21.06.2023
|
||||
# Last update: 28.08.2023
|
||||
#
|
||||
# \
|
||||
if [ "${0}" = "${BASH_SOURCE}" ]; then \
|
||||
|
|
@ -69,6 +70,7 @@ DO_CHECKS := no
|
|||
USE_ACC := yes
|
||||
USE_COSMA := 2.6.6
|
||||
USE_ELPA := 2023.05.001
|
||||
USE_HDF5 := 1.12.0
|
||||
USE_LIBINT := 2.6.0
|
||||
USE_LIBPEXSI := 1.2.0
|
||||
USE_LIBVORI := 220621
|
||||
|
|
@ -82,7 +84,6 @@ USE_SPGLIB := 1.16.2
|
|||
LIBVDWXC_VER := 0.4.0
|
||||
SPFFT_VER := 1.0.6
|
||||
SPLA_VER := 1.5.5
|
||||
HDF5_VER := 1.12.0
|
||||
# Only needed for LIBPEXSI
|
||||
SCOTCH_VER := 6.0.0
|
||||
SUPERLU_VER := 6.1.0
|
||||
|
|
@ -225,8 +226,6 @@ endif
|
|||
|
||||
ifneq ($(USE_SIRIUS),)
|
||||
USE_SIRIUS := $(strip $(USE_SIRIUS))
|
||||
HDF5_VER := $(strip $(HDF5_VER))
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
|
||||
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
|
||||
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
|
||||
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
|
||||
|
|
@ -250,7 +249,6 @@ ifneq ($(USE_SIRIUS),)
|
|||
CFLAGS += -I$(SPFFT_INC)
|
||||
CFLAGS += -I$(SPLA_INC)
|
||||
CFLAGS += -I$(SIRIUS_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
DFLAGS += -D__LIBVDWXC
|
||||
DFLAGS += -D__SPFFT
|
||||
DFLAGS += -D__SPLA
|
||||
|
|
@ -259,7 +257,6 @@ ifneq ($(USE_SIRIUS),)
|
|||
LIBS += $(SPLA_LIB)/libspla.a
|
||||
LIBS += $(SPFFT_LIB)/libspfft.a
|
||||
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
|
||||
ifneq ($(USE_COSMA),)
|
||||
|
|
@ -286,6 +283,15 @@ ifneq ($(USE_GSL),)
|
|||
LIBS += $(GSL_LIB)/libgsl.a
|
||||
endif
|
||||
|
||||
ifneq ($(USE_HDF5),)
|
||||
USE_HDF5 := $(strip $(USE_HDF5))
|
||||
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
|
||||
CFLAGS += -I$(HDF5_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
|
||||
CFLAGS += $(DFLAGS)
|
||||
|
||||
CXXFLAGS := $(CFLAGS) -std=c++11
|
||||
|
|
|
|||
|
|
@ -4,14 +4,17 @@
|
|||
# (https://www.cp2k.org/howto:compile_on_macos)
|
||||
#
|
||||
# Tested with: GNU 12.3.0, MPICH 4.0.3,
|
||||
# ScaLAPACK 2.2.1, OpenBLAS 0.3.23, FFTW 3.3.10, LIBINT 2.6.0,
|
||||
# LIBXC 6.2.2, SPGLIB 1.16.2, PLUMED 2.8.2,
|
||||
# LIBVORI 220621, GSL 2.7, COSMA 2.6.6, SIRIUS 7.4.3
|
||||
# on an Apple M1 (macOS Ventura 13.1)
|
||||
# ScaLAPACK 2.2.1, OpenBLAS 0.3.23,
|
||||
# FFTW 3.3.10, HDF5 1.12.0,
|
||||
# LIBINT 2.6.0, LIBXC 6.2.2,
|
||||
# SPGLIB 1.16.2, PLUMED 2.8.2,
|
||||
# LIBVORI 220621, GSL 2.7,
|
||||
# COSMA 2.6.6, SIRIUS 7.4.3
|
||||
# on an Apple M1 (macOS Ventura 13.5.1)
|
||||
#
|
||||
# Usage: Source this arch file and then run make as instructed.
|
||||
#
|
||||
# Last update: 21.06.2023
|
||||
# Last update: 28.08.2023
|
||||
#
|
||||
# \
|
||||
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
|
||||
|
|
@ -59,6 +62,7 @@ SHARED := no
|
|||
TARGET_CPU := native
|
||||
USE_COSMA := 2.6.6
|
||||
USE_FFTW := 3.3.10
|
||||
USE_HDF5 := 1.12.0
|
||||
USE_LIBINT := 2.6.0
|
||||
USE_LIBVORI := 220621
|
||||
USE_LIBXC := 6.2.2
|
||||
|
|
@ -189,13 +193,10 @@ endif
|
|||
|
||||
ifneq ($(USE_SIRIUS),)
|
||||
USE_GSL := 2.7
|
||||
HDF5_VER := 1.12.0
|
||||
LIBVDWXC_VER := 0.4.0
|
||||
SPFFT_VER := 1.0.6
|
||||
SPLA_VER := 1.5.5
|
||||
USE_SIRIUS := $(strip $(USE_SIRIUS))
|
||||
HDF5_VER := $(strip $(HDF5_VER))
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
|
||||
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
|
||||
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
|
||||
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
|
||||
|
|
@ -211,7 +212,6 @@ ifneq ($(USE_SIRIUS),)
|
|||
CFLAGS += -I$(SPFFT_INC)
|
||||
CFLAGS += -I$(SPLA_INC)
|
||||
CFLAGS += -I$(SIRIUS_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
DFLAGS += -D__LIBVDWXC
|
||||
DFLAGS += -D__SPFFT
|
||||
DFLAGS += -D__SPLA
|
||||
|
|
@ -221,13 +221,11 @@ ifneq ($(USE_SIRIUS),)
|
|||
LIBS += -Wl,-rpath,$(SPLA_LIB) -L$(SPLA_LIB) -lspla
|
||||
LIBS += -Wl,-rpath,$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
|
||||
LIBS += -Wl,-rpath,$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
|
||||
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
|
||||
else
|
||||
LIBS += $(SIRIUS_LIB)/libsirius.a
|
||||
LIBS += $(SPLA_LIB)/libspla.a
|
||||
LIBS += $(SPFFT_LIB)/libspfft.a
|
||||
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
|
|
@ -295,6 +293,19 @@ ifneq ($(USE_GSL),)
|
|||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_HDF5),)
|
||||
USE_HDF5 := $(strip $(USE_HDF5))
|
||||
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
|
||||
CFLAGS += -I$(HDF5_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
|
||||
else
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
CFLAGS += $(DFLAGS)
|
||||
|
||||
FCFLAGS := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
|
||||
|
|
|
|||
|
|
@ -2,16 +2,20 @@
|
|||
#
|
||||
# CP2K arch file for JURECA at FZ Juelich (2 AMD EPYC 7742 CPUs per node)
|
||||
#
|
||||
# Tested with: GNU 11.3.0, ParaStationMPI, ScaLAPACK 2.2.1, OpenBLAS 0.3.23,
|
||||
# FFTW 3.3.10, COSMA 2.6.6, ELPA 2023.05.001, LIBINT 2.6.0,
|
||||
# LIBPEXSI 1.2.0, LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
|
||||
# PLUMED 2.8.2, SIRIUS 7.4.3, SPGLIB 1.16.2
|
||||
# Tested with: GNU 11.3.0, ParaStationMPI,
|
||||
# ScaLAPACK 2.2.1, OpenBLAS 0.3.23,
|
||||
# FFTW 3.3.10, COSMA 2.6.6,
|
||||
# ELPA 2023.05.001, HDF5 1.12.0,
|
||||
# LIBINT 2.6.0, LIBPEXSI 1.2.0,
|
||||
# LIBXC 6.2.2, LIBVORI 220621,
|
||||
# LIBXSMM 1.17, PLUMED 2.8.2,
|
||||
# SIRIUS 7.4.3, SPGLIB 1.16.2
|
||||
#
|
||||
# Usage: Source this arch file and then run make as instructed.
|
||||
# A full toolchain installation is performed as default.
|
||||
# Replace or adapt the "module add" commands below if needed.
|
||||
#
|
||||
# Last update: 09.08.2023
|
||||
# Last update: 28.08.2023
|
||||
#
|
||||
# \
|
||||
if [ "${0}" = "${BASH_SOURCE}" ]; then \
|
||||
|
|
@ -53,6 +57,7 @@ USE_ACC := no
|
|||
USE_COSMA := 2.6.6
|
||||
USE_ELPA := 2023.05.001
|
||||
USE_FFTW := 3.3.10
|
||||
USE_HDF5 := 1.12.0
|
||||
USE_LIBINT := 2.6.0
|
||||
USE_LIBPEXSI := 1.2.0
|
||||
USE_LIBTORCH := 1.12.1
|
||||
|
|
@ -69,7 +74,6 @@ USE_SPGLIB := 1.16.2
|
|||
LIBVDWXC_VER := 0.4.0
|
||||
SPFFT_VER := 1.0.6
|
||||
SPLA_VER := 1.5.5
|
||||
HDF5_VER := 1.12.0
|
||||
# Only needed for LIBPEXSI
|
||||
SCOTCH_VER := 6.0.0
|
||||
SUPERLU_VER := 6.1.0
|
||||
|
|
@ -277,8 +281,6 @@ endif
|
|||
|
||||
ifneq ($(USE_SIRIUS),)
|
||||
USE_SIRIUS := $(strip $(USE_SIRIUS))
|
||||
HDF5_VER := $(strip $(HDF5_VER))
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
|
||||
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
|
||||
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
|
||||
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
|
||||
|
|
@ -302,7 +304,6 @@ ifneq ($(USE_SIRIUS),)
|
|||
CFLAGS += -I$(SPFFT_INC)
|
||||
CFLAGS += -I$(SPLA_INC)
|
||||
CFLAGS += -I$(SIRIUS_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
DFLAGS += -D__LIBVDWXC
|
||||
DFLAGS += -D__SPFFT
|
||||
DFLAGS += -D__SPLA
|
||||
|
|
@ -312,13 +313,11 @@ ifneq ($(USE_SIRIUS),)
|
|||
LIBS += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
|
||||
LIBS += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
|
||||
LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
|
||||
LIBS += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
|
||||
else
|
||||
LIBS += $(SIRIUS_LIB)/libsirius.a
|
||||
LIBS += $(SPLA_LIB)/libspla.a
|
||||
LIBS += $(SPFFT_LIB)/libspfft.a
|
||||
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
|
|
@ -383,6 +382,19 @@ ifneq ($(USE_GSL),)
|
|||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_HDF5),)
|
||||
USE_HDF5 := $(strip $(USE_HDF5))
|
||||
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
|
||||
CFLAGS += -I$(HDF5_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
|
||||
else
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_OPENBLAS),)
|
||||
USE_OPENBLAS := $(strip $(USE_OPENBLAS))
|
||||
OPENBLAS_INC := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
|
||||
|
|
|
|||
|
|
@ -2,16 +2,20 @@
|
|||
#
|
||||
# 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 0.3.23,
|
||||
# FFTW 3.3.10, COSMA 2.6.6, ELPA 2023.05.001, LIBINT 2.6.0,
|
||||
# LIBPEXSI 1.2.0, LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
|
||||
# PLUMED 2.8.2, SIRIUS 7.4.3, SPGLIB 1.16.2
|
||||
# Tested with: GNU 11.3.0, ParaStationMPI,
|
||||
# ScaLAPACK 2.2.1, OpenBLAS 0.3.23,
|
||||
# FFTW 3.3.10, COSMA 2.6.6,
|
||||
# ELPA 2023.05.001, HDF5 1.12.0,
|
||||
# LIBINT 2.6.0, LIBPEXSI 1.2.0,
|
||||
# LIBXC 6.2.2, LIBVORI 220621,
|
||||
# LIBXSMM 1.17, PLUMED 2.8.2,
|
||||
# SIRIUS 7.4.3, 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.
|
||||
#
|
||||
# Last update: 09.08.2023
|
||||
# Last update: 28.08.2023
|
||||
#
|
||||
# \
|
||||
if [ "${0}" = "${BASH_SOURCE}" ]; then \
|
||||
|
|
@ -54,6 +58,7 @@ USE_ACC := yes
|
|||
USE_COSMA := 2.6.6
|
||||
USE_ELPA := 2023.05.001
|
||||
USE_FFTW := 3.3.10
|
||||
USE_HDF5 := 1.12.0
|
||||
USE_LIBINT := 2.6.0
|
||||
USE_LIBPEXSI := 1.2.0
|
||||
USE_LIBTORCH := 1.12.1
|
||||
|
|
@ -70,7 +75,6 @@ USE_SPGLIB := 1.16.2
|
|||
LIBVDWXC_VER := 0.4.0
|
||||
SPFFT_VER := 1.0.6
|
||||
SPLA_VER := 1.5.5
|
||||
HDF5_VER := 1.12.0
|
||||
# Only needed for LIBPEXSI
|
||||
SCOTCH_VER := 6.0.0
|
||||
SUPERLU_VER := 6.1.0
|
||||
|
|
@ -278,8 +282,6 @@ endif
|
|||
|
||||
ifneq ($(USE_SIRIUS),)
|
||||
USE_SIRIUS := $(strip $(USE_SIRIUS))
|
||||
HDF5_VER := $(strip $(HDF5_VER))
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
|
||||
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
|
||||
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
|
||||
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
|
||||
|
|
@ -303,7 +305,6 @@ ifneq ($(USE_SIRIUS),)
|
|||
CFLAGS += -I$(SPFFT_INC)
|
||||
CFLAGS += -I$(SPLA_INC)
|
||||
CFLAGS += -I$(SIRIUS_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
DFLAGS += -D__LIBVDWXC
|
||||
DFLAGS += -D__SPFFT
|
||||
DFLAGS += -D__SPLA
|
||||
|
|
@ -313,13 +314,11 @@ ifneq ($(USE_SIRIUS),)
|
|||
LIBS += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
|
||||
LIBS += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
|
||||
LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
|
||||
LIBS += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
|
||||
else
|
||||
LIBS += $(SIRIUS_LIB)/libsirius.a
|
||||
LIBS += $(SPLA_LIB)/libspla.a
|
||||
LIBS += $(SPFFT_LIB)/libspfft.a
|
||||
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
|
|
@ -384,6 +383,19 @@ ifneq ($(USE_GSL),)
|
|||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_HDF5),)
|
||||
USE_HDF5 := $(strip $(USE_HDF5))
|
||||
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
|
||||
CFLAGS += -I$(HDF5_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
|
||||
else
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_OPENBLAS),)
|
||||
USE_OPENBLAS := $(strip $(USE_OPENBLAS))
|
||||
OPENBLAS_INC := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
|
||||
|
|
|
|||
|
|
@ -2,15 +2,18 @@
|
|||
#
|
||||
# CP2K (GNU aarch64) arch file for Linux clusters
|
||||
#
|
||||
# Tested with: GNU 12.3.0, MPICH 4.0.3,
|
||||
# ScaLAPACK 2.2.1, OpenBLAS 0.3.23, FFTW 3.3.10, LIBINT 2.6.0,
|
||||
# LIBXC 6.2.2, ELPA 2023.05.001, PLUMED 2.8.2, SPGLIB 1.16.2,
|
||||
# LIBVORI 220621, GSL 2.7, COSMA 2.6.6, SIRIUS 7.4.3
|
||||
# Tested with: GNU 12.3.0, MPICH 4.0.3,
|
||||
# ScaLAPACK 2.2.1, OpenBLAS 0.3.23,
|
||||
# FFTW 3.3.10, HDF5 1.12.0,
|
||||
# LIBINT 2.6.0, LIBXC 6.2.2,
|
||||
# ELPA 2023.05.001, PLUMED 2.8.2,
|
||||
# SPGLIB 1.16.2, LIBVORI 220621,
|
||||
# GSL 2.7, COSMA 2.6.6, SIRIUS 7.4.3
|
||||
#
|
||||
# Usage: Source this arch file and then run make as instructed.
|
||||
# A full toolchain installation is performed as default.
|
||||
#
|
||||
# Last update: 09.08.2023
|
||||
# Last update: 28.08.2023
|
||||
#
|
||||
# \
|
||||
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
|
||||
|
|
@ -50,6 +53,7 @@ TARGET_CPU := native
|
|||
USE_COSMA := 2.6.6
|
||||
USE_ELPA := 2023.05.001
|
||||
USE_FFTW := 3.3.10
|
||||
USE_HDF5 := 1.12.0
|
||||
USE_LIBINT := 2.6.0
|
||||
USE_LIBPEXSI := 1.2.0
|
||||
USE_LIBVORI := 220621
|
||||
|
|
@ -65,7 +69,6 @@ USE_SPGLIB := 1.16.2
|
|||
LIBVDWXC_VER := 0.4.0
|
||||
SPFFT_VER := 1.0.6
|
||||
SPLA_VER := 1.5.5
|
||||
HDF5_VER := 1.12.0
|
||||
# Only needed for LIBPEXSI
|
||||
SCOTCH_VER := 6.0.0
|
||||
SUPERLU_VER := 6.1.0
|
||||
|
|
@ -254,8 +257,6 @@ endif
|
|||
|
||||
ifneq ($(USE_SIRIUS),)
|
||||
USE_SIRIUS := $(strip $(USE_SIRIUS))
|
||||
HDF5_VER := $(strip $(HDF5_VER))
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
|
||||
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
|
||||
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
|
||||
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
|
||||
|
|
@ -271,7 +272,6 @@ ifneq ($(USE_SIRIUS),)
|
|||
CFLAGS += -I$(SPFFT_INC)
|
||||
CFLAGS += -I$(SPLA_INC)
|
||||
CFLAGS += -I$(SIRIUS_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
DFLAGS += -D__LIBVDWXC
|
||||
DFLAGS += -D__SPFFT
|
||||
DFLAGS += -D__SPLA
|
||||
|
|
@ -281,13 +281,11 @@ ifneq ($(USE_SIRIUS),)
|
|||
LIBS += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
|
||||
LIBS += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
|
||||
LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
|
||||
LIBS += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
|
||||
else
|
||||
LIBS += $(SIRIUS_LIB)/libsirius.a
|
||||
LIBS += $(SPLA_LIB)/libspla.a
|
||||
LIBS += $(SPFFT_LIB)/libspfft.a
|
||||
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
|
|
@ -343,6 +341,19 @@ ifneq ($(USE_GSL),)
|
|||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_HDF5),)
|
||||
USE_HDF5 := $(strip $(USE_HDF5))
|
||||
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
|
||||
CFLAGS += -I$(HDF5_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
|
||||
else
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_OPENBLAS),)
|
||||
USE_OPENBLAS := $(strip $(USE_OPENBLAS))
|
||||
OPENBLAS_INC := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
|
||||
|
|
|
|||
|
|
@ -3,9 +3,11 @@
|
|||
# CP2K (GNU x86_64) arch file for Linux clusters
|
||||
#
|
||||
# Tested with: GNU 13.1.0, MPICH 4.0.3 and OpenMPI 4.1.5,
|
||||
# ScaLAPACK 2.2.1, OpenBLAS 0.3.23, FFTW 3.3.10, LIBINT 2.6.0,
|
||||
# LIBXC 6.2.2, ELPA 2023.05.001, PLUMED 2.8.2, SPGLIB 1.16.2,
|
||||
# LIBVORI 220621, GSL 2.7, COSMA 2.6.6, SIRIUS 7.4.3, LIBTORCH 1.12.1
|
||||
# ScaLAPACK 2.2.1, OpenBLAS 0.3.23,
|
||||
# FFTW 3.3.10, ELPA 2023.05.001, HDF5 1.12.0,
|
||||
# LIBINT 2.6.0, LIBXC 6.2.2, PLUMED 2.8.2,
|
||||
# SPGLIB 1.16.2, LIBVORI 220621, GSL 2.7,
|
||||
# COSMA 2.6.6, SIRIUS 7.4.3, LIBTORCH 1.12.1
|
||||
# on the Merlin cluster (PSI)
|
||||
#
|
||||
# Usage: Source this arch file and then run make as instructed.
|
||||
|
|
@ -13,7 +15,7 @@
|
|||
# Optionally, GNU compiler and MPI implementation can be specified as arguments.
|
||||
# Replace or adapt the "module add" commands below if needed.
|
||||
#
|
||||
# Last update: 09.08.2023
|
||||
# Last update: 28.08.2023
|
||||
#
|
||||
# \
|
||||
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
|
||||
|
|
@ -65,6 +67,7 @@ TARGET_CPU := native
|
|||
USE_COSMA := 2.6.6
|
||||
USE_ELPA := 2023.05.001
|
||||
USE_FFTW := 3.3.10
|
||||
USE_HDF5 := 1.12.0
|
||||
USE_LIBINT := 2.6.0
|
||||
USE_LIBPEXSI := 1.2.0
|
||||
USE_LIBTORCH := 1.12.1
|
||||
|
|
@ -81,7 +84,6 @@ USE_SPGLIB := 1.16.2
|
|||
LIBVDWXC_VER := 0.4.0
|
||||
SPFFT_VER := 1.0.6
|
||||
SPLA_VER := 1.5.5
|
||||
HDF5_VER := 1.12.0
|
||||
# Only needed for LIBPEXSI
|
||||
SCOTCH_VER := 6.0.0
|
||||
SUPERLU_VER := 6.1.0
|
||||
|
|
@ -269,8 +271,6 @@ endif
|
|||
|
||||
ifneq ($(USE_SIRIUS),)
|
||||
USE_SIRIUS := $(strip $(USE_SIRIUS))
|
||||
HDF5_VER := $(strip $(HDF5_VER))
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
|
||||
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
|
||||
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
|
||||
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
|
||||
|
|
@ -286,7 +286,6 @@ ifneq ($(USE_SIRIUS),)
|
|||
CFLAGS += -I$(SPFFT_INC)
|
||||
CFLAGS += -I$(SPLA_INC)
|
||||
CFLAGS += -I$(SIRIUS_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
DFLAGS += -D__LIBVDWXC
|
||||
DFLAGS += -D__SPFFT
|
||||
DFLAGS += -D__SPLA
|
||||
|
|
@ -296,13 +295,11 @@ ifneq ($(USE_SIRIUS),)
|
|||
LIBS += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
|
||||
LIBS += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
|
||||
LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
|
||||
LIBS += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
|
||||
else
|
||||
LIBS += $(SIRIUS_LIB)/libsirius.a
|
||||
LIBS += $(SPLA_LIB)/libspla.a
|
||||
LIBS += $(SPFFT_LIB)/libspfft.a
|
||||
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
|
|
@ -358,6 +355,19 @@ ifneq ($(USE_GSL),)
|
|||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_HDF5),)
|
||||
USE_HDF5 := $(strip $(USE_HDF5))
|
||||
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
|
||||
CFLAGS += -I$(HDF5_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
|
||||
else
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_OPENBLAS),)
|
||||
USE_OPENBLAS := $(strip $(USE_OPENBLAS))
|
||||
OPENBLAS_INC := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
|
||||
|
|
|
|||
|
|
@ -5,14 +5,14 @@
|
|||
# Tested with: Intel 22.2 , Intel MPI, Intel MKL,
|
||||
# LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2023.05.001,
|
||||
# PLUMED 2.8.2, SPGLIB 1.16.2, LIBVORI 220621,
|
||||
# GSL 2.7, COSMA 2.6.6
|
||||
# GSL 2.7, COSMA 2.6.6, HDF5 1.12.0
|
||||
#
|
||||
# Usage: Source this arch file and then run make as instructed.
|
||||
# A full toolchain installation is performed as default.
|
||||
# Optionally, the Intel compiler version can be specified as argument.
|
||||
# Replace or adapt the "module add" commands below if needed.
|
||||
#
|
||||
# Last update: 09.08.2023
|
||||
# Last update: 28.08.2023
|
||||
#
|
||||
# \
|
||||
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
|
||||
|
|
@ -54,6 +54,7 @@ SHARED := no
|
|||
TARGET_CPU := native
|
||||
USE_COSMA := 2.6.6
|
||||
USE_ELPA := 2023.05.001
|
||||
USE_HDF5 := 1.12.0
|
||||
USE_LIBINT := 2.6.0
|
||||
USE_LIBPEXSI := 1.2.0
|
||||
#USE_LIBTORCH := 1.12.1
|
||||
|
|
@ -67,7 +68,6 @@ USE_SPGLIB := 1.16.2
|
|||
LIBVDWXC_VER := 0.4.0
|
||||
SPFFT_VER := 1.0.6
|
||||
SPLA_VER := 1.5.5
|
||||
HDF5_VER := 1.12.0
|
||||
# Only needed for LIBPEXSI
|
||||
SCOTCH_VER := 6.0.0
|
||||
SUPERLU_VER := 6.1.0
|
||||
|
|
@ -227,8 +227,6 @@ endif
|
|||
|
||||
ifneq ($(USE_SIRIUS),)
|
||||
USE_SIRIUS := $(strip $(USE_SIRIUS))
|
||||
HDF5_VER := $(strip $(HDF5_VER))
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
|
||||
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
|
||||
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
|
||||
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
|
||||
|
|
@ -244,7 +242,6 @@ ifneq ($(USE_SIRIUS),)
|
|||
CFLAGS += -I$(SPFFT_INC)
|
||||
CFLAGS += -I$(SPLA_INC)
|
||||
CFLAGS += -I$(SIRIUS_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
DFLAGS += -D__LIBVDWXC
|
||||
DFLAGS += -D__SPFFT
|
||||
DFLAGS += -D__SPLA
|
||||
|
|
@ -254,13 +251,11 @@ ifneq ($(USE_SIRIUS),)
|
|||
LIBS += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
|
||||
LIBS += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
|
||||
LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
|
||||
LIBS += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
|
||||
else
|
||||
LIBS += $(SIRIUS_LIB)/libsirius.a
|
||||
LIBS += $(SPLA_LIB)/libspla.a
|
||||
LIBS += $(SPFFT_LIB)/libspfft.a
|
||||
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
|
|
@ -292,6 +287,19 @@ ifneq ($(USE_GSL),)
|
|||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_HDF5),)
|
||||
USE_HDF5 := $(strip $(USE_HDF5))
|
||||
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
|
||||
CFLAGS += -I$(HDF5_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
|
||||
else
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath=$(MKL_LIB) -L$(MKL_LIB) -lmkl_scalapack_lp64
|
||||
LIBS += -Wl,--start-group
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue