Eiger-mc-gnu.psmp

#!/bin/bash
#
# CP2K (GNU x86_64) arch file for the Alps/Eiger (AMD Zen 2) multi-core (mc) cluster at CSCS
#
# Tested with: GNU 12.3.0, Cray-MPICH 8.1.28 and Cray-libsci 23.12.5 on the Alps/Eiger (CSCS)
#
# Usage: Source this arch file and then run make as instructed.
#        Replace or adapt the "module load" commands below if needed.
#
# Last update: 08.10.2024
#
# \
   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
      echo "ERROR: Script ${0##*/} must be sourced"; \
      echo "Usage: source ${0##*/}"; \
      exit 1; \
   fi; \
   this_file=${BASH_SOURCE##*/}; \
   cd tools/toolchain; \
   rm -rf build; \
   module purge; \
   module load cray; \
   module swap PrgEnv-cray PrgEnv-gnu; \
   module load cray-fftw; \
   module load cray-python; \
   module list; \
   export CRAY_LIBSCI_PREFIX_DIR=${CRAY_PE_LIBSCI_PREFIX_DIR}; \
   export CPATH=${CPATH}:${CRAY_PE_LIBSCI_PREFIX_DIR}/include; \
   export COSMA_SCALAPACK_LINK_LIBRARIES=${CRAY_PE_LIBSCI_PREFIX_DIR}; \
   [[ -z "${TARGET_CPU}" ]] && export TARGET_CPU="native"; \
   ./install_cp2k_toolchain.sh -j32 --enable-cray --no-arch-files --target-cpu=${TARGET_CPU} --with-dftd4 --with-fftw --with-libtorch=no --with-libvdwxc --with-libxsmm --with-pexsi --with-plumed --with-quip; \
   source ./install/setup; \
   cd ../..; \
   echo; \
   echo "Check the output above for error messages and consistency!"; \
   echo; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j32 ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${TARGET_CPU}"; \
   echo; \
   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
   echo "   make -j32 ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${TARGET_CPU} DO_CHECKS=yes"; \
   echo; \
   return

# Set options
DO_CHECKS      := no
SHARED         := no
TARGET_CPU     := native
 
# Retrieve package versions
GNU_VER        := $(shell $(CC) -dumpfullversion)
USE_COSMA      := $(COSMA_VER)
USE_DFTD4      := $(DFTD4_VER)
USE_ELPA       := $(ELPA_VER)
USE_HDF5       := $(HDF5_VER)
USE_LIBGRPP    := $(LIBGRPP_VER)
USE_LIBINT     := $(LIBINT_VER)
USE_LIBVORI    := $(LIBVORI_VER)
USE_LIBXC      := $(LIBXC_VER)
USE_LIBXSMM    := $(LIBXSMM_VER)
USE_PEXSI      := $(PEXSI_VER)
USE_PLUMED     := $(PLUMED_VER)
USE_QUIP       := $(QUIP_VER)
USE_SIRIUS     := $(SIRIUS_VER)
USE_SPFFT      := $(SPFFT_VER)
USE_SPGLIB     := $(SPGLIB_VER)
USE_SPLA       := $(SPLA_VER)

CC             := cc
CXX            := CC
FC             := ftn
LD             := ftn
AR             := ar -r

LMAX           := 5
MAX_CONTR      := 4

ifeq ($(TARGET_CPU), generic)
   CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
else
   CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=$(TARGET_CPU) -mtune=$(TARGET_CPU)
endif

DFLAGS         := -D__parallel
DFLAGS         += -D__FFTW3
DFLAGS         += -D__HAS_IEEE_EXCEPTIONS
DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))

INSTALL_PATH   := $(PWD)/tools/toolchain/install

ifeq ($(SHARED), yes)
   LD_SHARED      := $(FC) -shared
   CFLAGS         += -fPIC
   LDFLAGS        := -Wl,--enable-new-dtags
   CP2K_LIB       := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)
   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
endif

# Settings for regression testing
ifeq ($(DO_CHECKS), yes)
   DFLAGS         += -D__CHECK_DIAG
endif

ifneq ($(USE_PLUMED),)
   USE_PLUMED     := $(strip $(USE_PLUMED))
   USE_GSL        := $(GSL_VER)
   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
   DFLAGS         += -D__PLUMED2
   ifeq ($(SHARED), yes)
      LIBS           += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
   else
      LIBS           += $(PLUMED_LIB)/libplumed.a
   endif
endif

ifneq ($(USE_ELPA),)
   USE_ELPA       := $(strip $(USE_ELPA))
   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA)
   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib
   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
   DFLAGS         += -D__ELPA
   ifeq ($(SHARED), yes)
      LIBS           += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
   else
      LIBS           += $(ELPA_LIB)/libelpa_openmp.a
   endif
endif

ifneq ($(USE_QUIP),)
   USE_QUIP       := $(strip $(USE_QUIP))
   QUIP_INC       := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
   QUIP_LIB       := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
   CFLAGS         += -I$(QUIP_INC)
   DFLAGS         += -D__QUIP
   LIBS           += $(QUIP_LIB)/libquip_core.a
   LIBS           += $(QUIP_LIB)/libatoms.a
   LIBS           += $(QUIP_LIB)/libFoX_sax.a
   LIBS           += $(QUIP_LIB)/libFoX_common.a
   LIBS           += $(QUIP_LIB)/libFoX_utils.a
   LIBS           += $(QUIP_LIB)/libFoX_fsys.a
endif

ifneq ($(USE_PEXSI),)
   USE_PEXSI      := $(strip $(USE_PEXSI))
   PEXSI_INC      := $(INSTALL_PATH)/pexsi-$(USE_PEXSI)/include
   PEXSI_LIB      := $(INSTALL_PATH)/pexsi-$(USE_PEXSI)/lib
   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
   CFLAGS         += -I$(PEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
   DFLAGS         += -D__LIBPEXSI
   LIBS           += $(PEXSI_LIB)/libpexsi.a
   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
   LIBS           += $(SCOTCH_LIB)/libptscotch.a
   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
   LIBS           += $(SCOTCH_LIB)/libscotch.a
endif

ifneq ($(USE_LIBVORI),)
   USE_LIBVORI    := $(strip $(USE_LIBVORI))
   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
   DFLAGS         += -D__LIBVORI
   ifeq ($(SHARED), yes)
      LIBS           += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
   else
      LIBS           += $(LIBVORI_LIB)/libvori.a
   endif
endif

ifneq ($(USE_LIBXC),)
   USE_LIBXC      := $(strip $(USE_LIBXC))
   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
   CFLAGS         += -I$(LIBXC_INC)
   DFLAGS         += -D__LIBXC
   ifeq ($(SHARED), yes)
      LIBS           += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
   else
      LIBS           += $(LIBXC_LIB)/libxcf03.a
      LIBS           += $(LIBXC_LIB)/libxc.a
   endif
endif

ifneq ($(USE_DFTD4),)
   USE_DFTD4      := $(strip $(USE_DFTD4))
   DFTD4_INC      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include
   DFTD4_LIB      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib64
   CFLAGS         += -I$(DFTD4_INC)/dftd4/GNU-$(GNU_VER)
   DFLAGS         += -D__DFTD4
   ifeq ($(SHARED), yes)
      LIBS           += -Wl,-rpath=$(DFTD4_LIB) -L$(DFTD4_LIB) -ldftd4 -lmstore -lmulticharge -lmctc-lib
   else
      LIBS           += $(DFTD4_LIB)/libdftd4.a
      LIBS           += $(DFTD4_LIB)/libmstore.a
      LIBS           += $(DFTD4_LIB)/libmulticharge.a
      LIBS           += $(DFTD4_LIB)/libmctc-lib.a
   endif
endif

ifneq ($(USE_LIBGRPP),)
   USE_LIBGRPP    := $(strip $(USE_LIBGRPP))
   LIBGRPP_INC    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
   LIBGRPP_LIB    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
   CFLAGS         += -I$(LIBGRPP_INC)
   DFLAGS         += -D__LIBGRPP
   LIBS           += $(LIBGRPP_LIB)/liblibgrpp.a
endif

ifneq ($(USE_LIBINT),)
   USE_LIBINT     := $(strip $(USE_LIBINT))
   LMAX           := $(strip $(LMAX))
   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
   CFLAGS         += -I$(LIBINT_INC)
   DFLAGS         += -D__LIBINT
   ifeq ($(SHARED), yes)
      LIBS           += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
   else
      LIBS           += $(LIBINT_LIB)/libint2.a
   endif
endif

ifneq ($(USE_SPGLIB),)
   USE_SPGLIB     := $(strip $(USE_SPGLIB))
   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
   CFLAGS         += -I$(SPGLIB_INC)
   DFLAGS         += -D__SPGLIB
   ifeq ($(SHARED), yes)
      LIBS           += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
   else
      LIBS           += $(SPGLIB_LIB)/libsymspg.a
   endif
endif

ifneq ($(USE_LIBXSMM),)
   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
   CFLAGS         += -I$(LIBXSMM_INC)
   DFLAGS         += -D__LIBXSMM
   ifeq ($(SHARED), yes)
      LIBS           += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmmext -lxsmm
   else
      LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
      LIBS           += $(LIBXSMM_LIB)/libxsmmext.a
      LIBS           += $(LIBXSMM_LIB)/libxsmm.a
   endif
endif

ifneq ($(USE_SIRIUS),)
   USE_SIRIUS     := $(strip $(USE_SIRIUS))
   USE_GSL        := ${GSL_VER}
   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
   PUGIXML_LIB    := $(INSTALL_PATH)/pugixml-$(PUGIXML_VER)/lib
   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/sirius
   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
   CFLAGS         += -I$(LIBVDWXC_INC)
   CFLAGS         += -I$(SIRIUS_INC)
   DFLAGS         += -D__LIBVDWXC
   DFLAGS         += -D__SIRIUS
   ifeq ($(SHARED), yes)
      LIBS           += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius -lsirius_cxx
      LIBS           += -Wl,-rpath=$(PUGIXML_LIB) -L$(PUGIXML_LIB) -lpugixml
      LIBS           += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
   else
      LIBS           += $(SIRIUS_LIB)/libsirius.a
      LIBS           += $(SIRIUS_LIB)/libsirius_cxx.a
      LIBS           += $(PUGIXML_LIB)/libpugixml.a
      LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
   endif
endif

ifneq ($(USE_SPFFT),)
   USE_SPFFT      := $(strip $(USE_SPFFT))
   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include
   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib
   CFLAGS         += -I$(SPFFT_INC)
   DFLAGS         += -D__SPFFT
   ifeq ($(SHARED), yes)
      LIBS           += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
   else
      LIBS           += $(SPFFT_LIB)/libspfft.a
   endif
endif

ifneq ($(USE_SPLA),)
   USE_SPLA       := $(strip $(USE_SPLA))
   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla
   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib
   CFLAGS         += -I$(SPLA_INC)
   DFLAGS         += -D__SPLA
   ifeq ($(SHARED), yes)
      LIBS           += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
   else
      LIBS           += $(SPLA_LIB)/libspla.a
   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_fortran -lhdf5
   else
      LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
      LIBS           += $(HDF5_LIB)/libhdf5_f90cstub.a
      LIBS           += $(HDF5_LIB)/libhdf5.a
   endif
endif

ifneq ($(USE_COSMA),)
   USE_COSMA      := $(strip $(USE_COSMA))
   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
   CFLAGS         += -I$(COSMA_INC)
   DFLAGS         += -D__COSMA
   ifeq ($(SHARED), yes)
      LIBS           += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta
   else
      LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
      LIBS           += $(COSMA_LIB)/libcosma.a
      LIBS           += $(COSMA_LIB)/libcosta.a
   endif
endif

ifneq ($(USE_GSL),)
   USE_GSL        := $(strip $(USE_GSL))
   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
   CFLAGS         += -I$(GSL_INC)
   DFLAGS         += -D__GSL
   ifeq ($(SHARED), yes)
      LIBS           += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
   else
      LIBS           += $(GSL_LIB)/libgsl.a
   endif
endif

ifeq ($(shell [ $(shell ldd --version | head -n 1 | tr -s '.' '\n' | tail -n 1) -ge 27 ] && echo yes), yes)
   ifneq ($(USE_LIBTORCH),)
      USE_LIBTORCH   := $(strip $(USE_LIBTORCH))
      LIBTORCH_INC   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/include
      LIBTORCH_LIB   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/lib
      CFLAGS         += -I$(LIBTORCH_INC)
      DFLAGS         += -D__LIBTORCH
      LIBS           += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
   endif
endif

CFLAGS         += $(DFLAGS)

CXXFLAGS       := $(CFLAGS) --std=c++14

FCFLAGS        := $(CFLAGS)
ifeq ($(shell [ $(shell $(CC) -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
   FCFLAGS        += -fallow-argument-mismatch
endif
FCFLAGS        += -fbacktrace
FCFLAGS        += -ffree-form
FCFLAGS        += -ffree-line-length-none
FCFLAGS        += -fno-omit-frame-pointer
FCFLAGS        += -std=f2008

LDFLAGS        += $(FCFLAGS)

LIBS           += -lz -ldl -lstdc++

# End