NEB on a serial machine

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.

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dajiang
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NEB on a serial machine

#1 Post by dajiang » 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.
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

#2 Post by admin » Wed Sep 29, 2004 9:27 am

the implementation of the NEB method in VASP is based on parallel machine
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.

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