On Wed, Aug 28, 2013 at 7:06 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 8/28/13 12:39 PM, Albert wrote: >> >> Hello: >> >> I am trying to use following command to run 4.6.3 in a HPC cluster: >> >> mpiexec -n 32 /opt/gromacs/4.6.3/bin/mdrun_mpi -dlb yes -v -s md.tpr -x >> md.xtc >> -o md.trr -g md.log -e md.edr >& md.info >> >> the 4.5.5 works fine in this machine with command: >> >> mpiexec -n 32 mdrun -nosum -dlb yes -v -s md.tpr -x md.xtc -o md.trr -g >> md.log >> -e md.edr >& md.info >> >> the difference is that the option "-nosum" is not available in 4.6.3 >> >> but 4.6.3 always failed. It generate a lot of similar files and log >> informations. It looks like use mpiexec evoke serial mdrun..... >> >> Does anybody have any idea? >> > > Have you verified that the 4.6.3 mdrun was correctly installed such that it > can make use of MPI?
i.e. by inspecting the top of the .log file, or the output of mdrun -version? Mark -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
