Sorry, didn't notice the cpt files weren't yet generated. Justin is
always right about everything.
Alex
On 12/29/2016 1:58 PM, Zhang, Cheng wrote:
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.
Y
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
On 12/29/16 2:02 PM, Zhang, Cheng wrote:
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-
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 ext
add "-cpi state.cpt -append " into your mdrun command and submit it.
This is useful:
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
Alex
On Dec 29, 2016 11:24 AM, "Zhang, Cheng" wrote:
> Dear Gromacs,
> I would like to extend my simulation.
>
> 200 ns was put in the "md.mdp"
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_