[gmx-users] mdrun (5.1.2) restart doesn't recognize pull-code files given default but unspecified names

[Christopher Neale]

Dear users:

I noticed some unexpected behaviour with gromacs 5.1.2 and wanted to check here first if it's known and fixed in later versions, or if people consider this behaviour to actually be desirable, before posting a redmine. It's a minor issue.

The behaviour might be desirable, since the names do differ, but these are default names, so I would expect them to be accepted.

The following command works the first time, but gives the listed error message on subsequent calls:

gmx mdrun -notunepme -deffnm PULL -dlb yes -npme 0 -cpt 60 -maxh 499 -cpi PULL.cpt -ntmpi 4 -ntomp 6 -gpu_id 0123

Output file appending has been requested,
but some output files listed in the checkpoint file PULL.cpt
are not present or are named differently by the current progra:m
output files present: PULL.log PULL.xtc PULL.edr
output files not present or named differently: PULL_pullx.xvg PULL_pullf.xvg

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I can fix by specifying -px and -pf like this:

gmx mdrun -notunepme -deffnm PULL -dlb yes -npme 0 -cpt 60 -maxh 499 -cpi PULL.cpt -ntmpi 4 -ntomp 6 -gpu_id 0123 -px PULL_pullx.xvg -pf PULL_pullf.xvg

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Doesn't really make sense to me why this would be the case.

Thank you,
Chris.