You may also want to look into tutorial A9 to see how to run TI with sander and pmemd but also to learn about the different ways of setup. The programs are quite different in this. See
http://ambermd.org/tutorials/advanced/tutorial9/
________________________________________
From: Timothy Christopher Schutt [tschutt.mymail.mines.edu]
Sent: 03 September 2015 23:04
To: amber.ambermd.org
Subject: [AMBER] Trouble running Thermodynamic Integration in Amber14 with pmemd.
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 Fri Sep 04 2015 - 00:00:03 PDT
