I believe ORCA is setup to run with a maximum of 8 processors. Try running with 8 processors.
The MM part can be run with 1 processor, use -NT 1 as part of your mdrun flags. Ramon On Mon, Aug 20, 2012 at 11:38 AM, Jouko Virtanen <[email protected]> wrote: > > 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 -- 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
