Hi, I'm surprised that was able to work in 2016, but nevertheless it was never designed to work and should not be relied upon. Build a separate binary for each hardware flavor and have the module system choose the correct one to load, per our installation guide http://manual.gromacs.org/documentation/2018/install-guide/index.html#portability-aspects
Mark On Thu, May 10, 2018 at 4:17 PM kevin chen <fch6...@gmail.com> wrote: > Hi Gromacs Users, > > I'm having this weird issue while trying to build the new V2018.1 on > Stampede2, which has both SKX amd KNL nodes on it. For V2016 and older, in > order to run the same executable(mdrun_mpi), we have to build the "fat" > binary with " -DGMX_SIMD=AVX_512" and "-DCMAKE_C_FLAGS="-O3 -xCORE-AVX2 > -axCORE-AVX512,MIC-AVX512 ". That actually worked just fine for V2016. We > can actually run simulation on both skx and knl without any issues using > the same binary. However, for some reason the same trick no longer works > with V2018.1. We tried to build V2018.1 with the exactly same building > script with " -DGMX_SIMD=AVX_512" option applied. This time around the > binary(mdrun_mpi) only works on skx node but no on knls. So I was wondering > is there any thing change since V2016 causing this issue or am I missing > anything here? Thanks advanced for any pointers you guys might provide. > > Our building environment, > > Currently Loaded Modules: > 1) intel/17.0.4 3) git/2.9.0 5) python/2.7.13 7) TACC > 2) impi/17.0.3 4) autotools/1.1 6) xalt/1.7.7 8) cmake/3.10.2 > > Best, > > Kevin > -- > 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.