Dear All,
I am using Amber 14, pmemd.cuda, on Tesla K40 GPU machine. When I am
restarting simulation from last restart file it is showing ERROR: I
could not understand line 38756
-0.2843673 -0.0775515 -0.0574985 1.3164001 0.0929580 1.4407944..
I think that it is due to some problem in last restart file saved by
pmemd.cuda. I want to restart the simulation from last coordinate. I have
used ptraj to generate restart file from mdcrd file, but it does not
contain velocity information hence I am unable to restart the simulation.
If I am using irest=0, will new simulation represent a real restart of
simulation from last snapshot?
Please suggest me the appropriate steps to restart the simulation from
snapshot such that I can save computational time.
Thanks and regards
--
With best regards
************************************************************************************************
Dr. Kshatresh Dutta Dubey
Post Doctoral Researcher,
c/o Prof Sason Shaik,
Hebrew University of Jerusalem, Israel
Jerusalem, Israel
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Received on Fri May 30 2014 - 05:30:02 PDT
