[AMBER] restart file position

From: Fabian Glaser <fabian.glaser.gmail.com>
Date: Wed, 29 Oct 2014 17:31:42 +0200

Hi all,

I noticed that in my amber installation, when using the PBS queue system, the -r flag has to be in the last place of the mpirun command:

mpirun pmemd.MPI -O -i eq3.in -o eq3.out -p ../clec2_system_ETA_ETA_9.prmtop -c eq2.rst -ref ../clec2_system_ETA_ETA_9.prmcrd -x eq3.nc -r eq3.rst

Otherwise the restart file name produced is the default restrt name and not as in the case above command eq3.rst

Any idea why or if I can somehow overcome this problem in a simple way?

Thanks a lot,


Fabian Glaser, PhD

Technion - Israel Institute of Technology
Haifa 32000, ISRAEL

Tel: +972 4 8293701
Fax: +972 4 8225153

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Received on Wed Oct 29 2014 - 09:00:02 PDT
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