[CP2K-user] [CP2K:18971] Re: What's the correct way of specifying parallel compilation with the intel fortran compiler

['Frederick Stein' via cp2k]

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

Jibiao Li schrieb am Samstag, 24. Juni 2023 um 09:52:59 UTC+2:

> 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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