[gmx-users] compile with intel compiler

[Schulz, Roland]

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
> 
> --
> 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.