[gmx-users] Parallel QM/MM with orca

Jose Tusell jrta1981 at gmail.com
Mon Aug 20 19:42:13 CEST 2012

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.


On Mon, Aug 20, 2012 at 11:38 AM, Jouko Virtanen <jouko at umich.edu> 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.
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