Dear AMBER users,
Is it possible to save 2 restart (.rst) files instead of one every ntwr
steps, namely the current one (e.g. trajectory.rst) and the previous one
(e.g. trajectory.old.rst). For some reason the queueing system on the
supercomputer I am using cannot resume the simulation from the previous one
if the previous has finished in less that 24 hours. For instance AMBER runs
6 ns/day for my system so in the configuration file I put "nstlim=5000000,
dt=0.002". This raises the problem that the queueing system may kill the
job while AMBER writes the restart file, hence the next job cannot start.
That results to a loss of 24 GPU hours.
Thomas
--
======================================================================
Thomas Evangelidis
PhD student
University of Athens
Faculty of Pharmacy
Department of Pharmaceutical Chemistry
Panepistimioupoli-Zografou
157 71 Athens
GREECE
email: tevang.pharm.uoa.gr
tevang3.gmail.com
website: https://sites.google.com/site/thomasevangelidishomepage/
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Received on Wed Jan 23 2013 - 14:30:02 PST
