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Hi
For a NEB calculation i created four intermediate images and set these parameters:

IMAGES=4
SPRING = -5
LCLIMB = .TRUE.
LTANGENTOLD = .FALSE.


In this case, should i change my job submitting script as:

nodes=1:ppn=4

Is this the right parallelization for a NEB calculation?

Thank you

Hi,

1. You can use the Cl-NEB if you have implemented Vasp TST Tools.
2. You are using only one cpu per image. I m not sure but I think that each image should use a separate node, such as nodes=4:ppn=4.

If each node has 8 cpus so you can re-write your script as:

nodes=4:ppn=32.
In this case use designate 8 cpus per image and you also use separate nodes for your calculations.

Cheers
Kambiz

i'll try this. Thanks Kambiz.