[gmx-users] compile with intel compiler

[Harry Mark Greenblatt]

BS"D


Yes, indeed, that was the error.  I did try to define the GMX_GPLUSPLUS_PATH, and have that point to a local install of gcc 6.4; that worked to compile and install gromacs.  But when it came to executing the program it couldn't find the libstdc++ for gcc 6.4.  This is on a cluster, and when I have compiled gromacs in the past with gcc 6.4, I can set up the environment by loading the gcc 6.4 module, but this of course displaces the intel compiler module.  If I add the gcc 6.4 library path in the GMXRC file, would that interfere with the intel stuff?


Thanks


Harry





Harry M. Greenblatt
Associate Staff Scientist
Dept of Structural Biology           harry.greenblatt at weizmann.ac.il<../../owa/redir.aspx?C=QQgUExlE8Ueu2zs5OGxuL5gubHf97c8IyXxHOfOIqyzCgIQtXppXx1YBYaN5yrHbaDn2xAb8moU.&URL=mailto%3aharry.greenblatt%40weizmann.ac.il>
Weizmann Institute of Science        Phone:  972-8-934-3625
234 Herzl St.                        Facsimile:   972-8-934-4159
Rehovot, 76100
Israel
________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Schulz, Roland <roland.schulz at intel.com>
Sent: Wednesday, March 25, 2020 10:25:24 PM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] compile with intel compiler

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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