[AMBER] Hamiltonian Replica Exchange with Amber 18

From: Bruno Falcone <brunofalcone.qo.fcen.uba.ar>
Date: Fri, 23 Nov 2018 12:28:29 -0300

Hi! I'm trying to run a Hamiltonian Replica Exchange simulation using
Amber 18. This, with the very same files, works with Amber 16, but it's
not working with Amber 18. I attach the input and groupfile.

I run it with the command:

mpirun -np 8 pmemd.cuda.MPI -ng 8 -groupfile remd.gf

I get the following error in the terminal and no output files are generated:

#################

setup_groups: MPI size is not a multiple of -ng
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
setup_groups: MPI size is not a multiple of -ng
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
setup_groups: MPI size is not a multiple of -ng
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
setup_groups: MPI size is not a multiple of -ng
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
setup_groups: MPI size is not a multiple of -ng
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
setup_groups: MPI size is not a multiple of -ng
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
setup_groups: MPI size is not a multiple of -ng
setup_groups: MPI size is not a multiple of -ng
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
--------------------------------------------------------------------------
mpirun noticed that the job aborted, but has no info as to the process
that caused that situation.
--------------------------------------------------------------------------
##################

Any help would be greatly appreciated.

Thanks!

Bruno



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Received on Fri Nov 23 2018 - 08:00:03 PST
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