[gmx-users] Re: Restarting a simulation after replacing an empty md.trr file

Hello Sir, Thanks for the reply. now is it fine if i use 100 threads in my restart. is there any impact on the over all simulation? -- View this message in context: http://gromacs.5086.x6.nabble.com/Restarting-a-simulation-after-replacing-an-empty-md-trr-file-tp5012443p5012459.html Sent from

Re: [gmx-users] Re: Restarting a simulation after replacing an empty md.trr file

On 11/12/13 11:10 AM, arunjones wrote: Hello Sir, Thanks for the reply. now is it fine if i use 100 threads in my restart. is there any impact on the over all simulation? Only if that is the number of threads originally used in the run. If not, there will be a mismatch between the DD grid

[gmx-users] Re: Restarting a simulation after replacing an empty md.trr file

Thank you Sir, initially i was running on 60 threads, now i changed it to 100. simulation is running with out any error, but i found a note in the log file as fallows #nodes mismatch, current program: 100 checkpoint file: 60 #PME-nodes mismatch, current program: -1 checkpoint

Re: [gmx-users] Re: Restarting a simulation after replacing an empty md.trr file

On 11/12/13 12:07 PM, arunjones wrote: Thank you Sir, initially i was running on 60 threads, now i changed it to 100. simulation is running with out any error, but i found a note in the log file as fallows #nodes mismatch, current program: 100 checkpoint file: 60 #PME-nodes