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On 15/10/2011 1:26 AM, vidhya sankar wrote:
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cite="mid:1318602361.80102.YahooMailNeo@web95503.mail.in.yahoo.com"
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<div>Dear justin, thank you for your previous reply<br>
<br>
I am new user of plumed gromacs i am using the following
file to do meta dynamics by taking ELSTPOT as CV . i have used
the following files as plumed.dat file withe RESTART key word
. But when i restart by actual procedure of Gromacs MD i have
got the follwing error<br>
<span style="font-weight: bold;">Reading checkpoint file
state.cpt generated: Thu Oct 13 23:07:42 2011</span><br
style="font-weight: bold;">
<span style="font-weight: bold;"> #PME-nodes mismatch,</span><br
style="font-weight: bold;">
<span style="font-weight: bold;"> current program: -1</span><br
style="font-weight: bold;">
<span style="font-weight: bold;"> checkpoint file: 0</span><br
style="font-weight: bold;">
<span style="font-weight: bold;">Gromacs binary or parallel
settings not identical to previous run.</span><br
style="font-weight: bold;">
<span style="font-weight: bold;">Continuation is exact, but is
not guaranteed to be binary identical.</span><br>
<br>
IS it error or not ?. What should i do to avoid this
information ?<br>
But still Gromacs MD is running continously i am getting
output with updated output(COLVAR, HILL) . i am expectiong
your valuable reply<br>
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<br>
See <a
href="http://www.gromacs.org/Documentation/Terminology/Reproducibility">http://www.gromacs.org/Documentation/Terminology/Reproducibility</a><br>
<br>
Your current run is using mdrun -npme -1 (the default). Probably the
former run was also, but zero was chosen by mdrun. The latter was
recorded in the checkpoint file, and now mdrun is telling you that
there may be some degree of discontinuity between the runs if you
were to have changed something else that would lead to zero not
being chosen this time (e.g. running on more nodes). If you specify
the same suitable value each time for -npme, this warning will never
occur.<br>
<br>
Mark<br>
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