[gmx-developers] Bug with continuation from checkpoint with gromacs 4.0.7

Alexey Shvetsov alexxyum at gmail.com
Sat Mar 13 00:01:50 CET 2010

Hi all
Seem like there is bug with continuation from checkpoint for gromacs 4.0.7
Steps to reproduce
1. submit parrallel job to pbs
2. kill job
3. try to resume from checkpoint

relevant output from mdrun 
Reading checkpoint file md.cpt generated: Thu Mar 11 12:20:46 2010

Loaded with Money

Making 2D domain decomposition 16 x 7 x 1

WARNING: This run will generate roughly 20607979313638129664 Mb of data

starting mdrun 'Protein in water'
500000 steps,   1000.0 ps (continuing from step 3377000,   6754.0 ps).

nodetime = 0! Infinite Giga flopses!
        Parallel run - timing based on wallclock.

Best Regards,
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, Russia
Department of Molecular and Radiation Biophysics
Gentoo Team Ru
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru
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