On Tue, Feb 23, 2021, Pranjal Bhuyan wrote:
> MPI version of PMEMD must be used with 2 or more processors!
What is the command line that you used? It should be something like this:
mpirun -np 4 pmemd.MPI [....other options here ]
[This might be different if a queueing system like slurm is used. Contact a
system administrator for help in that case.]
Here I chose 4 as the number of MPI threads. (Try short simulations with
varying numbers of threads to get an idea of scaling for your system.)
....dac
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Received on Tue Feb 23 2021 - 05:00:02 PST
