Hello, I tried as you suggested but the utility still fails. The job output file contains a myriad of errors like this: Program g_tune_pme, VERSION 4.6.3 Source code file: /home/ihpczidj/scratch/gromacs-4.6.3/src/tools/gmx_tune_pme.c, line: 665
Fatal error: Output from test run could not be found. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors - - - What kind of output does g_tune_pme try to read if there's no output at that time? Jernej > export MPIRUN=$(which srun) should be all you need to help g_tune_pme > to understand how to start an MPI calc. g_tune_pme runs in serial, but > it needs to *call* srun. > > 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
