Dear Harry, I'm not an expert, but before running gromacs install I "sourced" all Intel libraries, and specified SIMD for my processor:
source /opt/intel/bin/compilervars.sh intel64 source /opt/intel/impi/2019.5.281/intel64/bin/mpivars.sh source /opt/intel/mkl/bin/mklvars.sh intel64 sudo cmake .. -DGMX_FFT_LIBRARY=mkl -DCMAKE_INSTALL_PREFIX=$installDir -DGMX_MPI=on -DGMX_OPENMP=on -DGMX_CYCLE_SUBCOUNTERS=on -DGMX_GPU=off -DGMX_SIMD=SSE2 -DCMAKE_C_COMPILER="/opt/intel/bin/icc" -DCMAKE_CXX_COMPILER="/opt/intel/bin/icpc" -DREGRESSIONTEST_DOWNLOAD=on Hope it helps, Luda On Wed, Mar 25, 2020 at 4:46 AM Harry Mark Greenblatt < harry.greenbl...@weizmann.ac.il> wrote: > BS”D > > Dear All, > > I would like to compile Gromacs 2020 with an intel compiler; I set the > following: > > -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DGMX_MPI=on > -DGMX_BUILD_OWN_FFTW=OFF -DGMX_FFT_LIBRARY=mkl > -DMKL_LIBRARIES=$MKLROOT/lib/intel64 -DMKL_INCLUDE_DIR=$MKLROOT/include > > Despite the fact that I have told it to use the Intel C++ compile is > (which it finds), it still looks and finds the system g++, which, of course > is quite old. If I have given it the name of a C++ compiler, why is it > looking for g++? > > > > Thanks > > Harry > > > > -------------------------------------------------------------------- > Harry M. Greenblatt > Associate Staff Scientist > Dept of Structural Biology harry.greenbl...@weizmann.ac.il > <mailto:harry.greenbl...@weizmann.ac.il> > Weizmann Institute of Science Phone: 972-8-934-6340 > 234 Herzl St. Facsimile: 972-8-934-3361 > Rehovot, 7610001 > Israel > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. -- Regards, Lyudmyla Dorosh, PhD ------------------------------------------------------------ University of Alberta Department of Electrical and Computer Engineering, 4-030A ECERF Edmonton, AB, T6G 2G8 Canada Email: dor...@ualberta.ca -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.