[gmx-users] .cpt file not used for mdrun input in the absence of the -cpi flag

chris.neale at utoronto.ca chris.neale at utoronto.ca
Wed Dec 2 15:35:27 CET 2009


I have just realized that an existing checkpoint file will not be used  
as input to mdrun when its name is supplied via -deffnm but not  
directly via -cpi. I suppose that this makes sense for backward  
compatibility, and the mdrun -h "-cpi      state.cpt  Input, Opt.   
Checkpoint file" optional definition makes it retrospectively obvious.

In spite of the fact that this appears to be an intended feature, I  
thought that I'd post it to reduce the chance that anybody else will  
make the same mistake, especially if you automate your resubmission  


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