On 2/8/13 12:31 AM, James Starlight wrote:
Dear Gromacs Users!
I try to restart canceled (by cnttl+z) simulation using cpt file
mdrun -v -deffnm md_b2ar_APO -cpi md_b2ar_APO_prev
after this I obtain error like
Checksum wrong for 'md_b2ar_APO.log'. 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
My log file end with the common gromac's stats
Force evaluation time GPU/CPU: 9.129 ms/9.997 ms = 0.913
For optimal performance this ratio should be close to 1!
Core t (s) Wall t (s) (%)
Time: 128.610 36.400 353.3
(ns/day) (hour/ns)
Performance: 10.354 2.318
Finished mdrun on node 0 Fri Feb 8 09:16:12 2013
How should I fix it?
In theory, that shouldn't happen, otherwise just use -noappend and concatenate
relevant output later.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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