[gmx-users] restart the calculation----- checksum error

Guo, Yanan (IPC) yanan.guo at partner.kit.edu
Wed Jul 2 11:59:07 CEST 2014

Hello dear gmx-users,

I tried to restart the calculation, but there is always one checksum error as:

Program mdrun_mpi, VERSION 4.6.1
Source code file: /home/kit/ipc/nw2011/gromacs-4.6.1/src/gmxlib/checkpoint.c, line: 2155

Fatal error:
Checksum wrong for 'pull.xvg'. The file has been replaced or its contents have been modified. Cannot do appending because of this condition.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

But I did nothing to this pull.xvg file......

I ever did this restarting before, and I found if I didn't output the  (xx).xvg file, the restarting calculation works.

So one solution maybe that I redo the calcuation without outputting the pull.xvg file....but it will takes quite a long time again...

Anybody has some suggestions? 

Thank you so much!


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