Re: [AMBER] Troubleshooting long idle times in pmemd.MPI

From: David A Case <>
Date: Sun, 2 May 2021 08:30:29 -0400

On Sat, May 01, 2021, Kevin Keane wrote:
>Meanwhile, is there a way to profile pmemd.MPI to see where it actually may
>be stalled?

There are detailed parallel timings at the bottom of the mdout file, and in
a log file (default name is "logfile", but you can change that with the "-l"
command-line flag.)

I'm not sure if these will provide much insight or not. Probably, you would
need to compare the timings on a machine where the problem shows up and one
where it doesn't.

....good luck....dac

AMBER mailing list
Received on Sun May 02 2021 - 06:00:03 PDT
Custom Search