You can use the mdrun command: How to restart a crashed run. The mdrun program now uses a very handy checkpointing feature. Restarting crashed runs is easy with mdrun. mdrun -s prev.tpr -f prev.trr -e prev.edr -o prev.trr –g prev.log –cpi -append
在2009-05-06，"Anna Marabotti" <anna.marabo...@isa.cnr.it> 写道： >Dear all, >I'd need to have a clarification about how to extend a simulation made using >GROMACS 4 that has been >interrupted on a system due to walltime expiration. On the Wiki section I see: >"A simulation that has completed is extended using tpbconv, mdrun and >checkpoint files (.cpt). A simulation >that has terminated, but not completed, due to e.g. the queue time ending, or >better: the use of the -maxh >option of mdrun, can be continued without tpbconv. First the number of steps >or time has to be changed in the >.tpr file, then the simulation is continued from the last checkpoint with >mdrun. This will produce a binary >identical simulation that will be the same as it a continuous run was made. >tpbconv -s previous.tpr -extend timetoextendby -o next.tpr >mdrun -s next.tpr -cpi previous.cpt" > >If I understand well, the procedure using tpbconv should be applied only if I >have finished my previous run >of, say, 10 ns, and I want to extend it to 20 ns. ONLY in this case I have to >use tpbconv and then mdrun. On >the contrary, if my run of 10 ns has been interrupted e.g. at 7 ns, the only >command I should provide is: > >mdrun -s previous.tpr -cpi previous.cpt > >without modifying the previous.tpr file. >Could you please confirm me about this point? >Many thanks and best regards >Anna > >______________________________________________ >Anna Marabotti, Ph.D. >Laboratory of Bioinformatics and Computational Biology >Institute of Food Science, CNR >Via Roma 64 >83100 Avellino (Italy) >Phone: +39 0825 299651 >Fax: +39 0825 781585 >Skype: annam1972 >E-mail: amarabo...@isa.cnr.it >Web page: http://bioinformatica.isa.cnr.it/anna/anna.htm >____________________________________________________ >"If you think you are too small to make a difference, try sleeping with a >mosquito" > >_______________________________________________ >gmx-users mailing list gmx-users@gromacs.org >http://www.gromacs.org/mailman/listinfo/gmx-users >Please search the archive at http://www.gromacs.org/search before posting! >Please don't post (un)subscribe requests to the list. Use the >www interface or send it to gmx-users-requ...@gromacs.org. >Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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