In same cases, we run NEB calculations on a large system using 10 moving images, each image requires ~36 processors. In total, one has to use 360 processors at once, since the VASP NEB handles all images at the same time. We currently cannot use that many processes for a single job. I wonder if there exists any code/script for VASP can compute each image one by one, and move the NEB path when the calculation for the last image is done. This way, we can just use 36 processors for an NEB job. Certainly, the speed will be reduced by a factor of ~10. But, at least, the NEB calculation can be carried out.
Thank you in advance,
Yaojun Du
Run NEB calculations in serial with respect to each image
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Re: Run NEB calculations in serial with respect to each imag
Yes, you can run an NEB calculation through ASE ( https://wiki.fysik.dtu.dk/ase/ ) or EON ( http://theory.cm.utexas.edu/eon/ ) using the vasp calculator.
But I would start with a regular NEB trying to reduce the number of images and the number of processors per images.
But I would start with a regular NEB trying to reduce the number of images and the number of processors per images.