Re: [AMBER] sander/lmod parallel execution

From: Scott Brozell <>
Date: Mon, 21 Oct 2019 18:20:49 +0000


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


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:
>;;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.

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Received on Mon Oct 21 2019 - 11:30:04 PDT
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