I have been running QM/MM simulations with orca, but with only one cpu per job. I am now trying to run a QM/MM simulation using 16 cpus. This did not work, so I decided to simplify and just try to run orca in parallel first. This did not work either. I would post this on the orca mailing list, but I can't seem to get access. I tried various tests with different versions of orca and mpirun. The relevant files can be found at:
godzilla.uchicago.edu/pages/jouko/orca_test/MLL3_test.inp godzilla.uchicago.edu/pages/jouko/orca_test/orca.sh godzilla.uchicago.edu/pages/jouko/orca_test/MLL3_test_2_9_1_mpi.out godzilla.uchicago.edu/pages/jouko/orca_test/MLL3_test_2_9_1_no_mpi.out godzilla.uchicago.edu/pages/jouko/orca_test/MLL3_test_2_9_1_open_mpi.out godzilla.uchicago.edu/pages/jouko/orca_test/MLL3_test_r2360_mpi.out godzilla.uchicago.edu/pages/jouko/orca_test/MLL3_test_r2360_no_mpi.out godzilla.uchicago.edu/pages/jouko/orca_test/MLL3_test_r2350_open_mpi.out Any help would be greatly appreciated. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
