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