Re: [gmx-users] Different optimal pme grid ... coulomb cutoff values from identical input files

2014-02-06 Thread Szilárd Páll
Note that your above (CPU) runs had a far from optimal PP-PME balanc (pme mesh/force should be close to one). Performance instability can be caused by a busy network (how many nodes are you running on?) or even incorrect affinity settings. If you post a/some log files, we may be able to tell

Re: [gmx-users] Different optimal pme grid ... coulomb cutoff values from identical input files

2014-02-06 Thread Mark Abraham
On Feb 6, 2014 8:42 AM, yunshi11 . yunsh...@gmail.com wrote: On Wed, Feb 5, 2014 at 9:43 AM, Mark Abraham mark.j.abra...@gmail.com wrote: What's the network? If it's some kind of switched Infiniband shared with other user's jobs, then getting hit by the traffic does happen. You can see

Re: [gmx-users] Different optimal pme grid ... coulomb cutoff values from identical input files

2014-02-05 Thread Mark Abraham
What's the network? If it's some kind of switched Infiniband shared with other user's jobs, then getting hit by the traffic does happen. You can see that the individual timings of the things the load balancer tries differ a lot between runs. So there must be an extrinsic factor (if the .tpr is