Search found 5 matches
- Sun Mar 02, 2014 12:35 am
- Forum: VTSTTools
- Topic: NEB running on multiple nodes
- Replies: 1
- Views: 7634
Re: NEB running on multiple nodes
I think I narrowed the problem to bad behavior by sge_execd, part of the UGE/SGE cluster management system. It is causing a ~30x slowdown during the DAV iterations, ~8x slowdown during RMM-DIIS. Need to get that investigated.
- Thu Feb 27, 2014 8:21 pm
- Forum: VTSTTools
- Topic: NEB running on multiple nodes
- Replies: 1
- Views: 7634
NEB running on multiple nodes
Hi guys, I am currently doing an NEB run with one image/node, where each node has 16 cores (2 sockets, 8 cores/socket). I found for normal VASP optimization runs that using KPAR=2 and NPAR=1 seems to work best, along with "-bysocket -bind-to-socket" mpirun time parameters (the mpirun param...
- Thu Jan 02, 2014 3:10 am
- Forum: VTSTTools
- Topic: Continuing NEB with CI-NEB
- Replies: 1
- Views: 5868
Continuing NEB with CI-NEB
Basic question, if I turn on LCLIMB on an already converged NEB calculation, it will finish after a single iteration because the forces are converged. Is there a way to force the climbing mode? Should I just lower the convergence criteria? Thanks.
- Tue Sep 17, 2013 8:34 pm
- Forum: VTSTTools
- Topic: Energy mismatch between NEB/Single Point
- Replies: 2
- Views: 7202
Re: Energy mismatch between NEB/Single Point
That was indeed the case, I wouldn't have ever thought of that, thank you!
- Tue Sep 17, 2013 3:33 am
- Forum: VTSTTools
- Topic: Energy mismatch between NEB/Single Point
- Replies: 2
- Views: 7202
Energy mismatch between NEB/Single Point
Hi Prof Henkelman, Firstly, thanks for all of your (and your team's) work on enabling, supporting, and improving VTST over the years! I had a problem recently about differences in energy values being reported from an NEB run, and the corresponding single point energy calculation for the same images....