[gmx-users] extending a simulation after it get stopped because of queue time limit

[priya thiyagarajan]

hello sir,

i was performing simulation for 30ns.
due to queue time limit my mdrun stopped at 11.6ns.. then i extended my
simulation using these two commands

*tpbconv -s md.tpr -extend 20000 -o newmd.tpr

mdrun -s newmd.tpr -o md.trr -c md.gro -e md.edr -g md.log -cpi state.cpt
-x traj.xtc -append
*

when i submit my mdrun
i got error as



Output file appending has been requested,
but some output files listed in the checkpoint file state.cpt
are not present or are named differently by the current program:
output files present: md.log md.trr md.edr
output files not present or named differently: traj.xtc

-------------------------------------------------------
Program mdrun, VERSION 4.5.5
Source code file: checkpoint.c, line: 2146

Fatal error:
File appending requested, but only 3 of the 4 output files are present
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors



but i had traj.xtc file in my folder..


then again i checked my folder and again submitted my job..
this time i got different error..

i dono why i am getting like this...

i got error as

Reading file newmd.tpr, VERSION 4.5.5 (single precision)
Starting 8 threads

Reading checkpoint file state.cpt generated: Fri Feb 17 19:46:58 2012



-------------------------------------------------------
Program mdrun, VERSION 4.5.5
Source code file: checkpoint.c, line: 1757

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



same command i used but i got different errors each time..

can anyone please help me with your answer..

i searched in users list.. but i didnt get the point..

please help with your answer.

thanking you,
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