NEB fails! Calculation seems to run only on the first image!

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spoudyal · #1 Post by **spoudyal** » Thu Feb 20, 2014 10:50 pm

Hello all,

When performing NEB calculation I specified IMAGES=3 and created four subfolders named
00, 01, 02, 03, 04 respectively.
But I found that only 01/ contained output files.

i specified NPAR = 16 and IMAGES = 3, total number of nodes = 48
Here are my parameters for the NEB in the INCAR:
ICHAIN = 0
IMAGES = 3
SPRING = -5
ISMEAR = -5
SIGMA = 0.05
POTIM = 0

Here are the top lines of my 01/OUTCAR:
vasp.4.6.36 17Feb09 complex
executed on LinuxIFC date 2014.02.01 20:01:04
running on 1 nodes
each image running on 1 nodes
distr: one band on 1 nodes, 1 groups

Shouldn't it be running on 16 nodes
each image running on 8 nodes
distr: one band on 1 nodes, 16 groups ?

Has anyone experienced similar problem with NEB calculation? Any help will be greatly appreciated!
Thank you!

#2 Post by **admin** » Mon Mar 10, 2014 4:11 pm

have you made sure that you made sure that you
-- use the parallel executable
-- run the job on 3N CPUs ?

kambiz · #3 Post by **kambiz** » Mon Mar 17, 2014 8:28 am

First
Is is complied with TST tools? because in that case, when you put IBRION=3 and POTIM=0, you are using the built in optimizers.

Second
Maybe there is a problem with your job script. Do you want to share that?

Cheers