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
_______________________________
Fabian Glaser, PhD
Technion - Israel Institute of Technology
Haifa 32000, ISRAEL
fglaser.technion.ac.il
Tel: +972 4 8293701
Fax: +972 4 8225153
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Oct 29 2014 - 09:00:02 PDT
