[CP2K-user] [CP2K:18969] What's the correct way of specifying parallel compilation with the intel fortran compiler

[Jibiao Li]

Hi all,

I tried to run the toolchain script with the following options

./install_cp2k_toolchain.sh --with-intel=system --with-gcc=no
--mpi-mode=openmpi --math-mode=mkl --with-cmake=install --with-libint=no
--with-libxsmm=no --with-elpa=no --with-pexsi=no --with-quip=no
--with-plumed=no --with-spglib=no --with-cosma=no --with-libvori=no
--with-gsl=no --with-spfft=no --with-hdf5=no --with-spla=no
--with-mkl=system  --with-fftw=install --with-libxc=install
--with-sirius=install

However, it seems that the generated local.ssmp file is not what I wanted.
Clearly it's not a parallel compilation. What's the right way to specify
parallel compilation with the intel fortran compiler with OpenMPI? I
searched the online forum, but found no answer.

Your answer is highly required

Best Regards

Jibiao Li

generated local.ssmp file:

CC          =
/home/jibiaoli/intel/oneapi/compiler/latest/linux/bin/intel64/icc
CXX         =
/home/jibiaoli/intel/oneapi/compiler/latest/linux/bin/intel64/icpc
AR          = ar -r
FC          =
/home/jibiaoli/intel/oneapi/compiler/latest/linux/bin/intel64/ifort
LD          =
/home/jibiaoli/intel/oneapi/compiler/latest/linux/bin/intel64/ifort
#
DFLAGS      =   -D__MKL -D__FFTW3   -D__FFTW3  -D__LIBXC     -D__SPGLIB

#
WFLAGS      =
#
FCDEBFLAGS  =
CFLAGS      = -fopenmp -fp-model precise -g -nofor-main -qopenmp-simd
-traceback -wd279 -xHost  $(PROFOPT)    -m64
-I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include
-I'/home/jibiaoli/codes/cp2k-2023.1/to
ols/toolchain/install/fftw-3.3.10/include'
-I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include'
-I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/COSMA-2.6.2/include'
 -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/gsl-2.7/include'
-I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/hdf5-1.12.0/include
-I/home/jibiaoli/codes/cp2k-2023.1/tools/toolc
hain/install/spglib-1.16.2/include
-I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/SpFFT-1.0.6/include'
-I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/SpLA-1.5.4/include/spla'
-s
td=c11 -Wall -Wextra -Werror -Wno-vla-parameter
-Wno-deprecated-declarations $(DFLAGS)
FCFLAGS     = -fopenmp -fp-model precise -g -nofor-main -qopenmp-simd
-traceback -wd279 -xHost  $(PROFOPT)    -m64
-I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include
-I'/home/jibiaoli/codes/cp2k-2023.1/to
ols/toolchain/install/fftw-3.3.10/include'
-I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include'
-I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/COSMA-2.6.2/include'
 -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/gsl-2.7/include'
-I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/hdf5-1.12.0/include
-I/home/jibiaoli/codes/cp2k-2023.1/tools/toolc
hain/install/spglib-1.16.2/include
-I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/SpFFT-1.0.6/include'
-I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/SpLA-1.5.4/include/spla'
$(
FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
CXXFLAGS    = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native
-mtune=native --std=c++14 $(DFLAGS) -Wno-deprecated-declarations
#
LDFLAGS     =  $(FCFLAGS) -Wl,--enable-new-dtags
 -L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/lib'
-Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.
3.10/lib'
-L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/lib'
-Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/lib'
-L'/home/jibiaoli/codes/cp2k-20
23.1/tools/toolchain/install/COSMA-2.6.2/lib'
-Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/COSMA-2.6.2/lib'
-L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/gsl-2.7/lib'
 -Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/gsl-2.7/lib'
-L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/hdf5-1.12.0/lib'
-Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1
/tools/toolchain/install/hdf5-1.12.0/lib'
-L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/lib'
-Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2
/lib'
-L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/SpFFT-1.0.6/lib'
-Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/SpFFT-1.0.6/lib'
LIBS        =    -lsymspg     -lxcf03 -lxc  -lfftw3 -lfftw3_omp
-L/home/jibiaoli/intel/oneapi/mkl/2022.1.0/lib/intel64
-Wl,-rpath,/home/jibiaoli/intel/oneapi/mkl/2022.1.0/lib/intel64
-Wl,--start-group
 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core  -Wl,--end-group -lpthread -lm
-ldl -lstdc++

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