Re: [AMBER] sander/lmod parallel execution

From: Scott Brozell <sbrozell.iqb.rutgers.edu>
Date: Mon, 21 Oct 2019 18:20:49 +0000

Hi,

Thanks for the report.
Can you send me a complete set of inputs files to try to reproduce the
problem ?

scott

On Mon, Oct 21, 2019 at 04:07:29PM +0200, Charles-Alexandre Mattelaer wrote:
> I'm trying to explore the possibilities of lmod-searches and based myself
> on the Trp-cage input file in the test folder. Trying to execute sander in
> parallel runs into an error were sander hangs right before printing '4.
> Results' in the output file. I've come across the following error report:
> https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Farchive.ambermd.org%2F201903%2F0089.html&amp;data=02%7C01%7Csbrozell%40iqb.rutgers.edu%7Cab459fce2a174fc7992908d756301537%7Cb92d2b234d35447093ff69aca6632ffe%7C1%7C1%7C637072636830313629&amp;sdata=yC6WVFlv3T9BoVpv4Mf9AFfTQzFI%2BacVfCbKML7RDQs%3D&amp;reserved=0 but this particular problem
> seems to be somewhat different since xmin/lmod just doesn't start in my
> case.
>
> I included my script, it runs perfectly when run in serial. replacing
> 'sander' with 'mpirun - np 32 sander.MPI' causes the hang.

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Oct 21 2019 - 11:30:04 PDT