NEB on a serial machine
Posted: Mon Sep 20, 2004 3:46 pm
It seems that the nudged elastic band methods (chaing.F) and its replacement from Jonsson's group does not work on a serial machine. The switch IMAGES in INCAR is ignored when running on a serial mchaine that does not support MPI. Is VASP designed that way or is there a FLAG in makefile that one can adjust to make NEB work in VASP?
Thank you for your help!
Da-Jiang
Ames Laboratory (USDOE), Ames, Iowa.
Thank you for your help!
Da-Jiang
Ames Laboratory (USDOE), Ames, Iowa.