On Sat, Feb 25, 2012 at 12:09 PM, priya thiyagarajan < [email protected]> wrote:
> 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 > * I suppose you donot need to extend as the information to execute for 30ns is contained in the md.tpr. What you need to is to just include -cpi state.cpt while resubmitting your job. i.e., *mdrun -s md.tpr -cpi state.cpt **-o md.trr -c md.gro -e md.edr -g md.log **-x traj.xtc* * * * * Chandan * > 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, > > > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Chandan kumar Choudhury NCL, Pune INDIA
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