[gmx-users] mdrun extension and concatenation

priya thiyagarajan priya.thiyagarajan09 at gmail.com
Tue Feb 28 05:50:29 CET 2012

hello sir,

while performing simulation for 30ns, because of queue time limit my run
terminated at 11.6ns.. then i extended my simulation using mdrun as you

while doing so i got error as

Fatal error:
Failed to lock: md20.log. Function not implemented.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

when i searched in mailing list i got one solution to this as

as a workaround you could run with -noappend and later
concatenate the output files. Then you should have no
problems with locking.

now when i tried using -noappend my simulation is working,.

is it correct??

Also because my simulation is terminated because of queue limit i
didnt get my gro file..

did i get my gro file at the end of simulation without any error?

please help me with your answer..

thanking you,
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