[AMBER] Trouble running Thermodynamic Integration in Amber14 with pmemd.

From: Timothy Christopher Schutt <tschutt.mymail.mines.edu>
Date: Thu, 3 Sep 2015 16:04:26 -0600

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
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Received on Thu Sep 03 2015 - 15:30:03 PDT
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