Hi Justin, Thank you very much. It worked as you said [😊]
Yes, I was only using 10 min in the beginning, so no cpt file could be generated. Yours sincerely Cheng ________________________________ From: Zhang, Cheng Sent: 29 December 2016 19:02:47 To: gromacs.org_gmx-users@maillist.sys.kth.se Subject: Re: How to extend my incompleted simulation? (not extend a completed one) Hi Alex, 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. ) md_0_1.trr ) md_0_1.xtc ) md_0_1.edr ) md_0_1.log 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. Thank you. Yours sincerely Cheng ________________________________ From: Zhang, Cheng Sent: 29 December 2016 18:23 To: gromacs.org_gmx-users@maillist.sys.kth.se Cc: Zhang, Cheng Subject: How to extend my incompleted simulation? (not extend a completed one) Dear Gromacs, 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?): ) md_0_1.trr ) md_0_1.xtc ) md_0_1.edr ) md_0_1.log 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. Thank you. Yours sincerely Cheng
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