[gmx-users] A question about mdrun's input checkpoint file behavior

Michael Lerner mglerner+gromacs at gmail.com
Fri Jul 17 17:21:30 CEST 2009


If I have a simulation sim_1.XXX and want to extend it, I usually do this:

tpbconv -f sim_1.tpr -extend 10000 -o sim_2.tpr
mdrun -s sim_2.tpr -noaddpart -cpi sim_1.cpt -v -deffnm sim_2

If I have a typo and say something like "-cpi sim_2.cpt", mdrun silently
goes ahead and uses the old coordinates. Why doesn't it fail with a warning
like "Input checkpoint file not found"? It seems likely to me that most
people who specify "-cpi" would prefer the warn-and-fail behavior.



Michael Lerner, Ph.D.
IRTA Postdoctoral Fellow
Laboratory of Computational Biology NIH/NHLBI
5635 Fishers Lane, Room T909, MSC 9314
Rockville, MD 20852 (UPS/FedEx/Reality)
Bethesda MD 20892-9314 (USPS)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090717/b9ec2f7d/attachment.html>

More information about the gromacs.org_gmx-users mailing list