[gmx-users] performance issue with many short MD runs

Michael Brunsteiner mbx0009 at yahoo.com
Tue Mar 28 11:33:53 CEST 2017

Thanks Peter and Mark!
I'll try running on single cores ...
however, comparing the timings I believe the bottleneck might be the time spent in I/O(reading/writing to disk) and here running several jobs on a single node with multiple coresmight make things even worse.
also funny: In the log files Gromacs reports Wall times for both machines that are comparable:0.613 (old machine)0.525 (new machine)but the UNIX time command tells a different story:
real    0m0.798s (old machine)
real    0m1.543s (new machine)
i wonder where the missing time goes ... ;)

anyway thanks again!regardsMichael
 =============================== Why be happy when you could be normal?

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