[gmx-users] continuing crashed run in parallel
kay.gottschalk at weizmann.ac.il
Wed Feb 25 16:15:02 CET 2004
Thanks; how do I reasonably concatenate the trr files afterwards? I
guess, the new trr file starts again at 0 ps. Is that correct? and in
the mdp file: do I need to substract the already calculated runtime
from the desired runtime?
On Feb 25, 2004, at 3:19 PM, David wrote:
> On Wed, 2004-02-25 at 15:00, Kay Gottschalk wrote:
>> Hi there, is there an easy way to continue a single-processor run that
>> crashed (due to power failure) on two processors? I guess I'll have to
>> re-grompp, but I don't know...
> grompp -t traj.trr [ more opts ]
>> Dr. Kay-E. Gottschalk
>> Department of Biological Chemistry
>> Weizmann Institute of Science
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> David van der Spoel, PhD, Assist. 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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Dr. Kay-E. Gottschalk
Department of Biological Chemistry
Weizmann Institute of Science
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