On 9/21/13 3:46 PM, Nidhi Katyal wrote:
Dear all
I would like to know the difference between restarting our crashed runs by
1) first generating next.tpr using tpbconv -extend option
then running grompp with this *.tpr file
Why would you run grompp? If you're using it as a source of coordinates, you're
going to be dealing with the initial state, not the last state of the previous
simulation, so that's garbage. If you're restarting a crash, then presumably
there is no need at all to invoke tpbconv or grompp.
and finally running mdrun but with no cpi option
Makes no sense. You're basically obliterating the previous simulation.
2) same as 1 but with -cpi option
Still no need for grompp, but if providing -cpi to mdrun, you're resuming from
the correct state.
3) using only mdrun command with cpi option and with previous *.tpr
(ie not creating new tpr by tpbconv option)
This is the correct way to proceed. The run will pick up from the state stored
in the .cpt file and proceed with the number of steps originally specified in
the .tpr file.
4) using procedure 3 but with no state.cpt file
The run should start over.
Secondly, if state.cpt contains all the information to continue the
simulation then why the simulation should continue at all without providing
these files as in procedure 1 and 4
Without a .cpt file, the run starts over from the beginning.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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