Re: [gmx-users] Gromacs 4.6.7 with MPI and OpenMP

2015-05-11 Thread Malcolm Tobias
case was just to rebuild Gromacs using mvapich2 and everything appears to be behaving normally. Thanks for everyone's help on this. Cheers, Malcolm -- Malcolm Tobias 314.362.1594 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Li

Re: [gmx-users] Gromacs 4.6.7 with MPI and OpenMP

2015-05-11 Thread Malcolm Tobias
end, I think I can live without the performance increase of pin'ing the threads. Since the threads will be confined to the CPUSET, I'm guessing the threads are less likely to migrate. Cheers, Malcolm -- Malcolm Tobias 314.362.1594 -- Gromacs Users mailing list * Please search

Re: [gmx-users] Gromacs 4.6.7 with MPI and OpenMP

2015-05-08 Thread Malcolm Tobias
CPUSETs? Node sharing? Correct. While it might be possible to see the cores that have been assigned to the job and do the correct 'pin setting' it would probably be ugly. Cheers, Malcolm -- Malcolm Tobias 314.362.1594 -- Gromacs Users mailing list * Please sea

Re: [gmx-users] Gromacs 4.6.7 with MPI and OpenMP

2015-05-08 Thread Malcolm Tobias
%hi, 0.0%si, 0.0%st Cpu7 : 60.3%us, 0.3%sy, 0.0%ni, 39.1%id, 0.0%wa, 0.0%hi, 0.3%si, 0.0%st Weird. I wonder if anyone else has experience using pin'ing with CPUSETs? Malcolm -- Malcolm Tobias 314.362.1594 -- Gromacs Users mailing list * Please search the archive at http:

Re: [gmx-users] Gromacs 4.6.7 with MPI and OpenMP

2015-05-08 Thread Malcolm Tobias
ive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/

Re: [gmx-users] Gromacs 4.6.7 with MPI and OpenMP

2015-05-08 Thread Malcolm Tobias
our queuing system which can interfere with how the tasks are distributed. I've tried running the job outside of the queuing system and have seen the same behavior. > But if people go around using root routinely... ;-) As soon as I figure out how to manage a computing cluster without becom

[gmx-users] Gromacs 4.6.7 with MPI and OpenMP

2015-05-07 Thread Malcolm Tobias
of CPUs detected (16) does not match the number reported by OpenMP (1). I'm not sure how to proceed with debugging this, so any suggestions would be helpful. Thanks in advance, Malcolm -- Malcolm Tobias 314.362.1594 -- Gromacs Users mailing list * Please search the archive at http: