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
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dajiang
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NEB on a serial machine
Last edited by dajiang on Mon Sep 20, 2004 3:46 pm, edited 1 time in total.
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NEB on a serial machine
the implementation of the NEB method in VASP is based on parallel machine
architecture, therfore it does not work on serial machines.
architecture, therfore it does not work on serial machines.
Last edited by admin on Wed Sep 29, 2004 9:27 am, edited 1 time in total.