<div>Dear Jibiao,</div><div><br /></div><div>The file extension of arch files for parallel builds start with a "p" (psmp, pdbg), those for serial builds with a "s" (ssmp, sdbg).</div><div><br /></div><div>HTH,</div><div>Frederick<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Jibiao Li schrieb am Samstag, 24. Juni 2023 um 09:52:59 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Hi all,</div><div><br></div><div>I tried to run the toolchain script with the following options</div><div><br></div><div>./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</div><div><br></div><div>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.</div><div><br></div><div>Your answer is highly required</div><div><br></div><div>Best Regards</div><div><br></div><div>Jibiao Li</div><div><br></div><div>generated local.ssmp file:<br></div><div><br></div><div><div>CC = /home/jibiaoli/intel/oneapi/compiler/latest/linux/bin/intel64/icc</div><div>CXX = /home/jibiaoli/intel/oneapi/compiler/latest/linux/bin/intel64/icpc</div><div>AR = ar -r</div><div>FC = /home/jibiaoli/intel/oneapi/compiler/latest/linux/bin/intel64/ifort</div><div>LD = /home/jibiaoli/intel/oneapi/compiler/latest/linux/bin/intel64/ifort</div><div>#</div><div>DFLAGS = -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBXC -D__SPGLIB </div><div>#</div><div>WFLAGS = </div><div>#</div><div>FCDEBFLAGS = </div><div>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</div><div>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'</div><div> -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</div><div>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</div><div>td=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS)</div><div>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</div><div>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'</div><div> -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</div><div>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' $(</div><div>FCDEBFLAGS) $(WFLAGS) $(DFLAGS) </div><div>CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++14 $(DFLAGS) -Wno-deprecated-declarations</div><div>#</div><div>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.</div><div>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</div><div>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'</div><div> -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</div><div>/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</div><div>/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' </div><div>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</div><div> -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lpthread -lm -ldl -lstdc++</div></div><div><br></div></div></div></div>
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