On 7/15/13 11:48 AM, Neha wrote:
Justin Lemkul wrote
The .cpt file stores information related to output frequency. The
existing.cpt
file designates output every X steps, while the new .tpr file specifies
output
every Y steps, and X != Y, so mdrun complains. I'm assuming mdrun aborts
at
that point? Have you tried with -noappend?
The information on the extending simulations page does not seem to agree
with what you just said above. It says :
If you wish/need to change .mdp file options, then either
grompp -f new.mdp -c old.tpr -o new.tpr -t old.cpt
mdrun -s new.tpr
or
grompp -f new.mdp -c old.tpr -o new.tpr
mdrun -s new.tpr -cpi old.cpt
should work.
I am simply changing the mdp file options so the difference in output
frequency shouldn't actually cause mdrun to abort.
That section of the wiki was written years ago, when the default behavior of
mdrun was to not append files unless specifically requested. Now that mdrun
does append by default (as of version 4.5), you probably have to add -noappend.
If that works, then I'm happy to update the wiki, but since what you're trying
to do is not common, there was no compelling need to update the wiki to reflect
the difference.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Associate
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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