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++

[Frederick Stein]

Dear Jibiao,

The file extension of arch files for parallel builds start with a "p" (psmp, pdbg), those for serial builds with a "s" (ssmp, sdbg).

HTH,

Frederick