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

From: Jonathan Gough <>
Date: Sat, 9 Aug 2014 14:31:47 -0400

opps I just found the ensemble keyword. sorry.

On Sat, Aug 9, 2014 at 2:28 PM, Jonathan Gough <>

> 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.
> Thanks,
> Jonathan
AMBER mailing list
Received on Sat Aug 09 2014 - 12:00:03 PDT
Custom Search