[gmx-users] how to continue simulation?
spoel at xray.bmc.uu.se
Wed Jul 7 09:07:26 CEST 2004
On Wed, 2004-07-07 at 05:51, Rui Qiao wrote:
> Dear Gromacs-ers:
> I plan to run some of my simulations on a cluster,
> where we have a wall time limit of 24 hour. So I am
> interested to find an easy way to continue a
> simulation after it is finished.
> One can certainly use the .gro file at the end of
> the simulation to start with, but my concern is that
> the gro file has a lower precision compared to the
> .trr file - can we use the ending point of .trr file
> as a start? The tpbconv can do this, but it is useful
> when the original simulation crashed.
Do also check the queue system for automatic continuation of jobs. With
PBS you can let a job start as soon as the previous one has finished.
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> Yahoo! Mail Address AutoComplete - You start. We finish.
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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