[gmx-users] compile with intel compiler
Schulz, Roland
roland.schulz at intel.com
Wed Mar 25 21:26:36 CET 2020
Hi,
Are you referring to this type of error:
-- Performing Test USING_LIBSTDCXX
-- Performing Test USING_LIBSTDCXX - Success
CMake Error at cmake/FindLibStdCpp.cmake:119 (message):
Found g++ at /usr/bin/g++. Its version is 4.8.5. GROMACS requires at
least version 5.1. Please specify a different g++ using
GMX_GPLUSPLUS_PATH, PATH or CMAKE_PREFIX_PATH.
This is because GROMACS needs both a C++ compiler and a C++ standard library. The Intel compiler doesn't come with a standard library but utilizes libstdc++ for that. GROMACS automatically looks for the right version of g++ to find the proper version of libstdc++
If you are referring to a different error please be more specific and post the exact error.
Roland
> -----Original Message-----
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se
> <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of Harry
> Mark Greenblatt
> Sent: Wednesday, March 25, 2020 3:46 AM
> To: gmx-users at gromacs.org
> Subject: [gmx-users] compile with intel compiler
>
> 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
>
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