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NEB on a serial machine

Posted: Mon Sep 20, 2004 3:46 pm
by dajiang
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.

NEB on a serial machine

Posted: Wed Sep 29, 2004 9:27 am
by admin
the implementation of the NEB method in VASP is based on parallel machine
architecture, therfore it does not work on serial machines.