[nursya]

<p style=”padding-left: 40px;”>Hello</p>
How can I stop and resume back the production step (md simulation) once it has started without loosing the data that has been produced? Because i am trying to do 100 ns production time but need to stop for a while to relocate the laptop

[ckobayashi]

Hello,

 

We can use a restart file to restart a simulation after finishing the previous run. However,  there is no function that allows us to stop and restart a calculation in progress.

 

Sincerely yours,

 

Kobayashi

[nursya]

Power supply suddenly off  in the area where i run this md simulation. However since i run this via ubuntu, they have optioj resume. BUT, i noticed only rst file update the time but not dcd and log 7 in this 2 hours after resume. I am not sure is this working or not. Should i just give up and run new?

[ckobayashi]

Hello,

 

This program is not designed to support Linux resume. So we don’t know how it will behave after resume. I think it would be better to redo the calculations.

Sincerely yours,

 

Kobayashi

[nursya]

Good Day,

By any chance in the future, will genesis support simulation resume if the run crashed (especially at log7) just like gromacs capable doing that?

Again, system crashed and unexpected shutdown at 3am probably because of overheated..

Nur

[ckobayashi]

Hello,

At this moment, we don’t have such plan… However, I would like to know what is needed for that function.

First of all, what do you mean log7? If log7 indicates later than the STEP6 elapsed time output (i.e. dcd is not written out even after the STEP6 log is output), it means that the process itself is finished successfully, but it is not linked to the disk. Then it may be more difficult to do that than I think.

 

Sincerely yours,

 

Kobayashi