Hi,
From your script, I can see at least one problem: you don't use the
DO_PARALLEL variable. Try to replace the line "sander.MPI -O ..." by
"$DO_PARALLEL sander.MPI -O ...".
Sincerely,
Gerald.
On 08/14/2015 01:50 AM, Himansu wrote:
> Dear Amber users,
> Recently we installed AMBER14 and AMBER TOOLS 15 in our SGE HPC. We are
> using Tutorials to verify the installation. Currently we are using
> Tutorial: A room-temperature ionic liquid. The serial one is working but
> not the parallel one. I am attaching the job submission script (AMBER.sh)
> that I used for the parallel run for other software such as TURBOMOLE.
> Seeking your suggestions in this regard.
>
> Best regards,
> Himansu
>
>
>
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>
--
____________________________________________________________________________
Prof. Gerald MONARD
SRSMC, Université de Lorraine, CNRS
Boulevard des Aiguillettes B.P. 70239
F-54506 Vandoeuvre-les-Nancy, FRANCE
e-mail : Gerald.Monard.univ-lorraine.fr
tel. : +33 (0)383.684.381
fax : +33 (0)383.684.371
web : http://www.monard.info
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Received on Fri Aug 14 2015 - 05:00:05 PDT
