Linux-gnu-x86_64-static.ssmp

#!/bin/bash
#
# CP2K (GNU) arch file for a serial static x86_64 binary
#
# Tested with: GNU 13.1.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
#              LIBXC 6.2.2, OpenBLAS 0.3.25, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
#
# Last update: 22.09.2023
#
# \
   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; \
   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
   ./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-gcc; \
   source ./install/setup; \
   cd ../..; \
   echo; \
   echo "Check the output above for error messages and consistency!"; \
   echo; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
   echo "Further checks are performed, if DO_CHECKS=yes is added, but this disables static linking."; \
   echo; \
   return

# Set options
DO_CHECKS      := no
TARGET_CPU     := native
USE_FFTW       := 3.3.10
USE_LIBINT     := 2.6.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.2.2
USE_OPENBLAS   := 0.3.25
USE_SPGLIB     := 1.16.2

LMAX           := 5
MAX_CONTR      := 4

CC             := gcc
CXX            := g++
FC             := gfortran
LD             := gfortran
AR             := ar -r

CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)

DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))

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

# Settings for regression testing
ifeq ($(DO_CHECKS), yes)
   DFLAGS         += -D__CHECK_DIAG
#  CFLAGS_DEBUG   := -fsanitize=address
   CFLAGS_DEBUG   := -fsanitize=leak
   FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
   FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
   FCFLAGS_DEBUG  += -fimplicit-none
   FCFLAGS_DEBUG  += -finit-derived
   FCFLAGS_DEBUG  += -finit-real=snan
   FCFLAGS_DEBUG  += -finit-integer=-42
   FCFLAGS_DEBUG  += -finline-matmul-limit=0
   WFLAGS         := -Werror=aliasing
   WFLAGS         += -Werror=ampersand
   WFLAGS         += -Werror=c-binding-type
   WFLAGS         += -Werror=conversion
   WFLAGS         += -Werror=intrinsic-shadow
   WFLAGS         += -Werror=intrinsics-std
   WFLAGS         += -Werror=line-truncation
   WFLAGS         += -Wrealloc-lhs
   WFLAGS         += -Werror=tabs
   WFLAGS         += -Werror=target-lifetime
   WFLAGS         += -Werror=underflow
   WFLAGS         += -Werror=unused-but-set-variable
   WFLAGS         += -Werror=unused-dummy-argument
   WFLAGS         += -Werror=unused-variable
endif

ifneq ($(USE_LIBVORI),)
   USE_LIBVORI    := $(strip $(USE_LIBVORI))
   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
   DFLAGS         += -D__LIBVORI
   LIBS           += $(LIBVORI_LIB)/libvori.a
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
   LIBS           += $(LIBXC_LIB)/libxcf03.a
   LIBS           += $(LIBXC_LIB)/libxc.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
   LIBS           += $(LIBINT_LIB)/libint2.a
   LIBS           += $(LIBINT_LIB)/libint2.a
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
   LIBS           += $(SPGLIB_LIB)/libsymspg.a
endif

ifneq ($(USE_FFTW),)
   USE_FFTW       := $(strip $(USE_FFTW))
   FFTW_INC       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
   FFTW_LIB       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
   CFLAGS         += -I$(FFTW_INC)
   DFLAGS         += -D__FFTW3
   LIBS           += $(FFTW_LIB)/libfftw3_omp.a
   LIBS           += $(FFTW_LIB)/libfftw3.a
endif

ifneq ($(USE_OPENBLAS),)
   USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
   OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
   OPENBLAS_LIB   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
   CFLAGS         += -I$(OPENBLAS_INC)
   LIBS           += $(OPENBLAS_LIB)/libopenblas.a
endif

CFLAGS         += $(DFLAGS) $(CFLAGS_DEBUG)

FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
ifeq ($(shell [ $(shell gcc -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

# The LeakSanitizer does not work with static linking
ifeq ($(DO_CHECKS), yes)
   LDFLAGS        += $(FCFLAGS)
else
   LDFLAGS        += $(FCFLAGS) -static
endif

LIBS           += -Wl,--whole-archive -lpthread -ldl -Wl,--no-whole-archive -lstdc++

# End