UT theoretical chemistry code forum

Thanks for the reply. I suspected it was mpi related but I wanted to make sure it wasn't on the NEB side of things.

I'm doing a 3 image NEB calculation and the calculations hang/stall if each image doesn't finish on the same ionic relaxation step. For example, here is a tail of my OSZICAR files.

==> 01/OSZICAR <==
DAV: 1 -0.549766659224E+03 -0.54977E+03 -0.10444E-01 11968 0.698E-01 0.132E-01
DAV: 2 -0 ...