[gmx-users] How to extend my incompleted simulation? (not extend a completed one)
c.zhang.11 at ucl.ac.uk
Thu Dec 29 20:02:51 CET 2016
Thank you. I tested "mdrun_mpi -deffnm md_0_1 -cpi state.cpt -append". However, I still ONLY got the four files WITHOUT cpt file.
I know the link http://www.gromacs.org/Documentation/How-tos/Extending_Simulations,
but is it for extending a completed job? In my case, I want to continue a incompleted job.
From: Zhang, Cheng
Sent: 29 December 2016 18:23
To: gromacs.org_gmx-users at maillist.sys.kth.se
Cc: Zhang, Cheng
Subject: How to extend my incompleted simulation? (not extend a completed one)
I would like to extend my simulation.
200 ns was put in the "md.mdp" file, which was used to build "md_0_1.tpr".
Then, I use "mdrun -deffnm md_0_1" to submit "md_0_1.tpr".
Due to the limitation on our cluster, only 5 ns (for example) was simulated when the job finishes. The "md_0_1.tpr" file is NOT changed, and I got other new files but WITHOUT a cpt file (why?):
So I want to continue the simulation from the end of 5 ns. How should I do this?
I am not quite sure if I understand correctly from http://www.gromacs.org/Documentation/How-tos/Extending_Simulations, and I also feel this link does not address my problem, as the tpr file was not changed in my case.
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