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 mismatch,
     current program: -1
     checkpoint file: 12

Gromacs binary or parallel settings not identical to previous run.
Continuation is exact, but is not guaranteed to be binary identical.

Initializing Domain Decomposition on 100 nodes

is it a good idea to continue or shall i stick with 60 threads.

Like I said, I think it is a bad idea to switch settings haphazardly during the run. As the note indicates, the continuation is exact, but not binary identical. Check the website for what all that means if you're not sure.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalem...@outerbanks.umaryland.edu | (410) 706-7441

gmx-users mailing list    gmx-users@gromacs.org
* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

Reply via email to