REMD using remote GPU

From: John Hamre (
Date: Thu Mar 28 2019 - 08:51:21 CDT

I am trying to run REMD on NAMD with 3 GPU's and 12 cores. I'm using
NAMD_2.11 lib/replica/example job.0conf. Here is the command I am using,

mpirun ./charmrun ./namd2 -n 12 +replicas 12 job0.conf +stdout

I've tried different replica and process #'s

The error I'm getting is an mpi issue. This is the CUDA mpi. "Open MPI
tried to fork a new process via the "execve" system call but

If I use mpi with no CUDA I get the error message, "mpirun noticed that the
job aborted, but has no info as to the process that caused that situation"

Any suggestions? Thank you.


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