On Sat, May 26, 2018, senal dinuka wrote:
> I am using Amber 16 along with Amber Tools 18 version. How would you use
> multiple threads for a single simulation when running on CPU. I have an
> Intel xeon system with 40 cores. So far my CPU runs use 2 cores only.
Basic approach is this:
mpirun -np xx sander.MPI <flags>
or
mpirun -np xx pmemd.MPI <flags>
Here "xx" is the number of MPI threads you wish to use. (Note that it
is not always true that more threads leads to faster performance: you
may wish to experiment.)
See note 8 on p. 24 of the reference manual for information on how to
install the parallel versions.
...hope this helps....dac
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Received on Sat May 26 2018 - 06:30:03 PDT
