[gmx-users] Parallel QM/MM with orca

[Jouko Virtanen]

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.