[AMBER] cpptraj.MPI running in 'ensemble' mode.

From: Jonathan Gough <jonathan.d.gough.gmail.com>
Date: Sat, 9 Aug 2014 14:28:41 -0400

Dear All,

Is there any documentation on what it means to run cpptraj in parallel? I
got the error that it can only be run in ensemble mode. The Amber14.pdf
only has the following:

"Note that currently this version requires that each thread be assigned to
a single member of the ensemble, i.e. the number of threads must equal the
ensemble size."

I can't seem to locate a AmberTools14.pdf.

Best i can gather from the above is that you have to have the number of
trajectories = to the number of MPI threads, is that correct?

serial works fine, but would love to get things moving faster. Any insight
would be appreciated.

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Received on Sat Aug 09 2014 - 12:00:02 PDT
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