[gmx-users] compile with intel compiler

[Schulz, Roland]

This isn't really a GROMACS question. You might need to set LD_LIBRARY_PATH manual. If you don't know how you should ask e.g. your cluster admin. Or you could  use a static build (see GROMACS install guide).

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: Thursday, March 26, 2020 12:11 AM
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] compile with intel compiler
> 
> 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=QQgUExlE8Ueu2zs
> 5OGxuL5gubHf97c8IyXxHOfOIqyzCgIQtXppXx1YBYaN5yrHbaDn2xAb8moU.&
> 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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