Hi,
I have an odd problem. The same job for pmemd.MPI crashes on one computer but not another. This is a new installation of Amber22 on CentOS 7.9. The node that crashes is a better cpu, 128 cores with 125 GB memory. Nodes that work are 20-32 cores with ~40 GB memory. Diagnostics on the failing machine does not reveal problems. Crashes happen at various times when the job is rerun, but seem to occur whenever it is time to write data to disc, not necessarily for the first time. At low tasks_per_node (e.g. =6), crashes happen later. Could this difference in memory per core be an issue? Is there a parameter in Amber that controls how much memory per core is allocated?
Thanks,
Valentin
Valentin V. Rybenkov
University of Oklahoma
101 Stephenson Parkway
Norman, OK 73019
Web: antibiotics.oucreate.com
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Received on Thu Aug 25 2022 - 23:00:04 PDT
