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Revise Intel arch file
- Add LIBPEXSI - Synced with toolchain - Can be used for building CP2K production and regression test binaries
This commit is contained in:
Matthias Krack
parent
8b82b5b9fa
commit
48a928ca82
1 changed files with 55 additions and 20 deletions
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@ -1,38 +1,36 @@
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#!/bin/bash
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#
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# CP2K (Intel/MKL) arch file for the Merlin cluster (PSI)
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# CP2K (Intel/MKL) arch file for Linux clusters
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#
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# Tested with: Intel 21.4, Intel MPI, Intel MKL, GSL 2.7,
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# Tested with: Intel 20.4/21.4/22.1 , Intel MPI, Intel MKL,
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# LIBINT 2.6.0, LIBXC 5.1.7, ELPA 2021.11.001,
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# PLUMED 2.7.3, SPGLIB 1.16.2, LIBVORI 210412,
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# COSMA 2.5.1, SIRIUS 7.3.0
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# GSL 2.7, COSMA 2.5.1, SIRIUS 7.3.0
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# on the Merlin cluster (PSI)
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#
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# Usage: Source this arch file and then run make as instructed.
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# The compiler version can be specified as argument.
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# Otherwise a CP2K toolchain installation is expected as default,
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# which can be created by running in advance
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# > cd tools/toolchain
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# > ./install_cp2k_toolchain.sh --with-intelmpi=system --with-mkl=system --with-plumed
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# A full toolchain installation is performed as default.
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# Optionally, the Intel compiler version can be specified as argument.
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# Replace or adapt the "module add" commands below if needed.
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#
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# Author: Matthias Krack (matthias.krack@psi.ch, PSI, December 2021)
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# Author: Matthias Krack (18.01.2022)
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#
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# \
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if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
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echo "ERROR: Script ${0##*/} must be sourced"; \
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echo "Usage: source ${0##*/}"; \
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exit 1; \
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echo "ERROR: Script ${0##*/} must be sourced"; \
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echo "Usage: source ${0##*/}"; \
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exit 1; \
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fi; \
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this_file=${BASH_SOURCE##*/}; \
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cd tools/toolchain; \
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if [[ -n "${1}" ]]; then \
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module add intel/${1}; \
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echo "Expected setup:"; \
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echo " intel/${1}"; \
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module list; \
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else \
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printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
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source ${PWD}/tools/toolchain/install/setup; \
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printf "done\n"; \
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fi; \
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./install_cp2k_toolchain.sh --install-all --with-intelmpi --with-mkl; \
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source ./install/setup; \
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cd ../..; \
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echo; \
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echo "Check the output above for error messages and consistency!"; \
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echo "If everything is OK, you can build a CP2K production binary with"; \
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echo " make -j ARCH=${this_file%%.*} VERSION=${this_file##*.}"; \
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@ -50,6 +48,7 @@ SHARED := no
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USE_COSMA := 2.5.1
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USE_ELPA := 2021.11.001
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USE_LIBINT := 2.6.0
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USE_LIBPEXSI := 1.2.0
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USE_LIBVORI := 210412
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USE_LIBXC := 5.1.7
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USE_LIBXSMM := 1.17
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@ -57,9 +56,13 @@ USE_PLUMED := 2.7.3
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USE_SIRIUS := 7.3.0
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USE_SPGLIB := 1.16.2
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# Only needed for SIRIUS
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LIBVDWXC_VER := 0.4.0
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SPFFT_VER := 1.0.5
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SPLA_VER := 1.5.2
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HDF5_VER := 1.12.0
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# Only needed for LIBPEXSI
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SCOTCH_VER := 6.0.0
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SUPERLU_VER := 6.1.0
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LMAX := 5
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MAX_CONTR := 4
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@ -123,6 +126,27 @@ ifneq ($(USE_ELPA),)
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endif
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endif
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ifneq ($(USE_LIBPEXSI),)
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USE_LIBPEXSI := $(strip $(USE_LIBPEXSI))
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SCOTCH_VER := $(strip $(SCOTCH_VER))
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SUPERLU_VER := $(strip $(SUPERLU_VER))
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LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
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LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
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SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
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SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
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SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
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SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
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CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
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DFLAGS += -D__LIBPEXSI
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LIBS += $(LIBPEXSI_LIB)/libpexsi.a
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LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a
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LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a
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LIBS += $(SCOTCH_LIB)/libptscotch.a
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LIBS += $(SCOTCH_LIB)/libptscotcherr.a
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LIBS += $(SCOTCH_LIB)/libscotchmetis.a
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LIBS += $(SCOTCH_LIB)/libscotch.a
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endif
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ifneq ($(USE_LIBVORI),)
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USE_LIBVORI := $(strip $(USE_LIBVORI))
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LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
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@ -192,23 +216,33 @@ endif
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ifneq ($(USE_SIRIUS),)
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USE_SIRIUS := $(strip $(USE_SIRIUS))
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LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
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SPFFT_VER := $(strip $(SPFFT_VER))
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SPLA_VER := $(strip $(SPLA_VER))
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HDF5_VER := $(strip $(HDF5_VER))
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SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
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LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
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SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
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LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
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SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
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SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
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HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
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CFLAGS += -I$(SIRIUS_INC)
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CFLAGS += -I$(LIBVDWXC_INC)
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DFLAGS += -D__SIRIUS
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DFLAGS += -D__LIBVDWXC
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DFLAGS += -D__SPFFT
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DFLAGS += -D__SPLA
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DFLAGS += -D__HDF5
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DFLAGS += -D__SIRIUS
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
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LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
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LIBS += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
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LIBS += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
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LIBS += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
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else
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LIBS += $(SIRIUS_LIB)/libsirius.a
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LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
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LIBS += $(SPFFT_LIB)/libspfft.a
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LIBS += $(SPLA_LIB)/libspla.a
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LIBS += $(HDF5_LIB)/libhdf5.a
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@ -256,9 +290,10 @@ ifneq ($(USE_GSL),)
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CFLAGS += -I$(GSL_INC)
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DFLAGS += -D__GSL
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
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LIBS += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl -lgslcblas
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else
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LIBS += $(GSL_LIB)/libgsl.a
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LIBS += $(GSL_LIB)/libgslcblas.a
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endif
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endif
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