[CP2K-user] Compiling problems libfftw3_threads

[Luis Fernandez Menchero]

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# Tested with: GFortran 8.3.0, MPICH 3.3, LAPACK 3.9.1, ScaLAPACK 6819b24, FFTW 3.3.9,
#              LIBINT 2.6.0, LIBXC 5.1.4, ELPA 2021.05.001, PLUMED 2.6.2, SPGLIB 1.16.0,
#              LIBVORI 210412, LIBXSMM 1.16.1, SIRIUS 7.0.2, OpenBLAS 0.3.15
# Author: Matthias Krack (matthi... at psi.ch, PSI, June 2021)

CC          = /opt/gridware/depots/54e7fb3c/el7/pkg/mpi/openmpi/4.0.4/gcc-9.3.0/bin/mpicc
FC          = /opt/gridware/depots/54e7fb3c/el7/pkg/mpi/openmpi/4.0.4/gcc-9.3.0/bin/mpif90
LD          = /opt/gridware/depots/54e7fb3c/el7/pkg/mpi/openmpi/4.0.4/gcc-9.3.0/bin/mpif90
AR          = ar -r

include       /opt/apps/plumed2/2.6.1/gcc-9.3.0+openmpi-4.0.4+lapack-3.5.0+blas-4.8.5/lib/plumed/src/lib/Plumed.inc.static
#include       $(MPI_PATH)/plumed2/2.6.2/lib/plumed/src/lib/Plumed.inc.static

GNU_PATH     = /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install

#COSMA_INC   = $(GNU_PATH)/COSMA/2.4.0/include
#COSMA_LIB   = $(GNU_PATH)/COSMA/2.4.0/lib

#ELPA_VER    = 2021.05.001
#ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa_openmp-$(ELPA_VER)
#ELPA_LIB    = $(MPI_PATH)/elpa/$(ELPA_VER)/lib

FFTW_INC    = $(GNU_PATH)/fftw-3.3.8/include
FFTW_LIB    = $(GNU_PATH)/fftw-3.3.8/lib
#FFTW_INC    = $(GNU_PATH)/fftw/3.3.9/include
#FFTW_LIB    = $(GNU_PATH)/fftw/3.3.9/lib

LIBINT_INC  = $(GNU_PATH)/libint-v2.6.0-cp2k-lmax-5/include
LIBINT_LIB  = $(GNU_PATH)/libint-v2.6.0-cp2k-lmax-5/lib
#LIBINT_INC  = $(GNU_PATH)/libint/2.6.0-lmax-6/include
#LIBINT_LIB  = $(GNU_PATH)/libint/2.6.0-lmax-6/lib

LIBVORI_LIB = $(GNU_PATH)/libvori-210412/lib

LIBXC_INC   = $(GNU_PATH)/libxc-5.1.4/include
LIBXC_LIB   = $(GNU_PATH)/libxc-5.1.4/lib

#LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
#LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib

SIRIUS_INC  = $(GNU_PATH)/sirius-7.0.2/include
SIRIUS_LIB  = $(GNU_PATH)/sirius-7.0.2/lib

SPGLIB_INC  = $(GNU_PATH)/spglib-1.16.0/include
SPGLIB_LIB  = $(GNU_PATH)/spglib-1.16.0/lib

CFLAGS      = -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=native -mtune=native

#DFLAGS      = -D__ELPA
DFLAGS      = -D__FFTW3
DFLAGS     += -D__GSL
DFLAGS     += -D__LIBINT
DFLAGS     += -D__LIBVORI
DFLAGS     += -D__LIBXC
#DFLAGS     += -D__LIBXSMM
DFLAGS     += -D__MPI_VERSION=3
DFLAGS     += -D__PLUMED2
DFLAGS     += -D__SPGLIB
DFLAGS     += -D__parallel
DFLAGS     += -D__SCALAPACK
DFLAGS     += -D__SIRIUS
#DFLAGS     += -D__CHECK_DIAG

FCFLAGS     = $(CFLAGS) $(DFLAGS)
FCFLAGS    += -fbacktrace
FCFLAGS    += -ffree-form
FCFLAGS    += -ffree-line-length-none
FCFLAGS    += -fno-omit-frame-pointer
FCFLAGS    += -std=f2008
#FCFLAGS    += -I$(COSMA_INC)
#FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
FCFLAGS    += -I$(FFTW_INC)
FCFLAGS    += -I$(LIBINT_INC)
FCFLAGS    += -I$(LIBXC_INC)
#FCFLAGS    += -I$(LIBXSMM_INC)
FCFLAGS    += -I$(SIRIUS_INC)
FCFLAGS    += -I$(SPGLIB_INC)

LDFLAGS     = $(FCFLAGS) -static-libgfortran

LIBS        = /opt/apps/plumed2/2.6.1/gcc-9.3.0+openmpi-4.0.4+lapack-3.5.0+blas-4.8.5/lib/libplumed.a
#LIBS        = $(PLUMED_DEPENDENCIES)
#LIBS       += $(ELPA_LIB)/libelpa_openmp.a
LIBS       += $(LIBVORI_LIB)/libvori.a
LIBS       += $(LIBXC_LIB)/libxcf03.a
LIBS       += $(LIBXC_LIB)/libxc.a
LIBS       += $(LIBINT_LIB)/libint2.a
LIBS       += $(SPGLIB_LIB)/libsymspg.a
LIBS       += $(FFTW_LIB)/libfftw3.a
LIBS       += $(FFTW_LIB)/libfftw3_threads.a
#LIBS       += $(LIBXSMM_LIB)/libxsmmf.a
#LIBS       += $(LIBXSMM_LIB)/libxsmm.a
# Only needed for SIRIUS
LIBS       += ${SIRIUS_LIB}/libsirius.a
LIBS       += $(GNU_PATH)/SpFFT-0.9.13/lib/libspfft.a
LIBS       += $(GNU_PATH)/SpLA-1.2.1/lib/libspla.a
LIBS       += $(GNU_PATH)/hdf5-1.12.0/lib/libhdf5.a
#
#LIBS       += -L$(COSMA_LIB) lcosma_pxgemm -lcosma -lcosta_scalapack -lcosta
LIBS       += /opt/gridware/depots/54e7fb3c/el7/pkg/libs/scalapack_atlasshared/2.1.0/gcc-4.8.5+openmpi-4.0.0+atlas-3.10.3/lib/libscalapack.so
#LIBS       += $(MPI_LIBRARY_PATH)/libscalapack.a
LIBS       += /opt/gridware/depots/54e7fb3c/el7/pkg/libs/lapack/3.9.0/gcc-9.3.0/lib64/liblapack.a
#LIBS       += $(LIBPATH)/liblapack.a
LIBS       += /opt/gridware/depots/54e7fb3c/el7/pkg/libs/openblas/0.3.15/gcc-4.8.5/lib/libopenblas.a
#LIBS       += $(GNU_PATH)/OpenBLAS/0.3.15/lib/libopenblas.a
LIBS       += $(GNU_PATH)/gsl-2.6/lib/libgsl.a $(GNU_PATH)/gsl-2.6/lib/libgslcblas.a
#LIBS       += $(GSL_LIBRARY_DIR)/libgsl.a $(GSL_LIBRARY_DIR)/libgslcblas.a
LIBS       += /lib64/libz.so
#LIBS       += $(LIBPATH)/libz.a
LIBS       += -ldl
LIBS       += -lpthread
LIBS       += -lstdc++