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
NEB submitting script
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ccccc
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NEB submitting script
Last edited by ccccc on Mon Feb 10, 2014 2:16 pm, edited 1 time in total.
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kambiz
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NEB submitting script
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
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
Last edited by kambiz on Tue Feb 11, 2014 11:52 am, edited 1 time in total.
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ccccc
- Jr. Member
- Posts: 69
- Joined: Wed Feb 24, 2010 1:56 pm
- License Nr.: 4-1116 5-3053
NEB submitting script
i'll try this. Thanks Kambiz.
Last edited by ccccc on Sun Feb 16, 2014 12:57 pm, edited 1 time in total.