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.greenbl...@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-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Schulz, Roland <roland.sch...@intel.com> Sent: Wednesday, March 25, 2020 10:25:24 PM To: gmx-us...@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-boun...@maillist.sys.kth.se > <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> On Behalf Of Harry > Mark Greenblatt > Sent: Wednesday, March 25, 2020 3:46 AM > To: gmx-us...@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.greenbl...@weizmann.ac.il<mailto:harry.greenbl...@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-requ...@gromacs.org. -- 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-requ...@gromacs.org. -- 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-requ...@gromacs.org.
