Hello all,
I could really use some help. I've recently installed Amber14 and have
been trying to get TI to run on my machine but I keep getting an error
before it even tries to execute the simulation.
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
setup_groups: MPI size is not a multiple of -ng
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
even though I'm calling for:
~/Amber14/amber14/bin/mpirun -np 2 ~/Amber14/amber14/bin/pmemd.MPI -ng 2
-groupfile TI.groupfile
I've attempted all sorts of different values for -np as well as tried
redoing the make install for mpi with no change in result. What am I doing
wrong? Thanks in advance for any help!
-Tim
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 03 2015 - 15:30:03 PDT
