UT theoretical chemistry code forum

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.

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 parameters ...

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.

That was indeed the case, I wouldn't have ever thought of that, thank you!

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 ...