NEB

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1

Please post to the list, not to me.\

But NEB is not getting initiated

What does that mean?

Steve

2

Steve,
NEB not getting initiated means, the simulation just hangs up and doesn’t proceed from the fix neb command. I have a minimize command before the fix neb; so the simulation just performs the minimization and hangs, without initiating the neb.

Thanks
Sankar

3

You'll have to post a (small) input script, data file
that has the problem.

Steve

4

Sankar and steve,

If you recall, I had the same situation before back to last December. I have not got this issue solved yet. I think there are some parameter settings that do not allow the program proceed further once the simulation system is relatively large (say thousands atoms). I guess because the NEB command generate multiple replicas within themselves and that may consume a lot of memory and could prohibit the program work. Also right now NEB is not parallel, if more replicas are produced in one processor that could be the problem. I may wait for new release of lammps that have parallel version of NEB. Hope this draws steve’s attention.

Best,

Ajing

5

Again, I need to see a script that reproduces the problem.
There should be no memory issues. There is one replica
per processor, not many replicas per processor.

Steve

6

Hi Steve,
Please find the initial and final coordinates for my simulation which was not working; and the input file I use. The system size here is 5400 atoms. What I mean by “simulation not working” is that the simulation just hangs up prior to the “fix neb” command and the neb is not initiated.
The same simulation works for a slightly smaller system of 2880 atoms.

Thank you !
Sankar

perfect_new_screw.Fe (300 KB)

perfect_new_screw_disp.in (427 KB)

in.neb.vac (643 Bytes)

7

Fixed a communication bug that was causing the problem
with Sankar's input. See the 4Apr patch. Hopefully
this fixes your problem as well Ajing.

Steve

8

Steve,

Thanks, now it is working great.

Ajing

9

Hi Steve, Ajing,
Yes, It is now working for me too (even for larger systems) !
Thank you very much, Steve.

Regards
Sankar