[gmx-users] compile with intel compiler

[Lyudmyla Dorosh]

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.greenblatt at 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.greenblatt at weizmann.ac.il
> <mailto:harry.greenblatt at 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-request at gromacs.org.



-- 
Regards,

Lyudmyla Dorosh, PhD
------------------------------------------------------------
University of Alberta
Department of Electrical and Computer Engineering,
4-030A ECERF
Edmonton, AB, T6G 2G8
Canada
Email: dorosh at ualberta.ca