Date: Tue, 22 Oct 2019 09:39:09 +0200
Hi Scott
I enclosed a full set op parm and crd file together with a run script (in
bash) which produces the hangup on my system. I also encluded a screenshot
of the tailing of the sander output-file which hangs right before '4.
results'
Kind regards
Charles-Alexandre Mattelaer
Op ma 21 okt. 2019 om 20:21 schreef Scott Brozell <sbrozell.iqb.rutgers.edu
>:
> 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&data=02%7C01%7Csbrozell%40iqb.rutgers.edu%7Cab459fce2a174fc7992908d756301537%7Cb92d2b234d35447093ff69aca6632ffe%7C1%7C1%7C637072636830313629&sdata=yC6WVFlv3T9BoVpv4Mf9AFfTQzFI%2BacVfCbKML7RDQs%3D&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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- application/octet-stream attachment: 2k71.inpcrd
- application/octet-stream attachment: Run.lmod
- application/octet-stream attachment: 2k71.prmtop
(image/png attachment: Screenshot_from_2019-10-22_09-37-13.png)
