vasp neb optimization
Posted: Sat Jul 05, 2025 8:54 pm
Hi,
A user on one of our clusters at SDSC ( https://www.sdsc.edu/systems/expanse/user_guide.html ) has a question about optimizing an NEB job with 6 images. He has tried assigning each image to a node (6 nodes). Each node has 128 cpu's ( two 64-core AMD EPYC 7742 processors) . He has tried 21 cpu/s per node and I have added more but it does not seem to make any difference.
The job runs to completion in ~ 14 hrs. Any guidance on optimization would be appreciated.
Attached is the INCAR, POTCAR , KPOINTS file and one of the POSCAR files from image #1 (Please forgive the ".tgz" suffix, its the only way I was able to get the browser to upload it)
Please let me know if any additional files would be useful