Problem with NEB and atom_modify sort

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1

Dear All,

I am trying to run some NEB calculations with LAMMPS. I am using the 1-Feb-2014 version. My input script is below. When I run the NEB calculation I get the following error message:

ERROR: Cannot use NEB with atom_modify sort enabled

What I don’t understand is why I am getting this, since I am using the command atom_modify map array sort 0 0.0

Am I missing something?

Thanks,

D

final.xyz (1.14 MB)

STO.in (1.7 KB)

2

Dear All,

I am trying to run some NEB calculations with LAMMPS. I am using the 1-Feb-2014 version. My input script is below. When I run the NEB calculation I get the following error message:

ERROR: Cannot use NEB with atom_modify sort enabled

What I don't understand is why I am getting this, since I am using the command atom_modify map array sort 0 0.0

Am I missing something?

whenever you encounter some inconsistent behavior in LAMMPS, please
always also test the latest version. perhaps you have run into a bug
that has since been fixed. at least on my laptop your input seems to
be working, but i cannot say if this is by chance or by design.

thanks,
      axel.

3

ok, i've dug a little deeper and can confirm, that you have found a
bug in LAMMPS.

since the problem is caused by the replicate command you can work
around it until the proper bugfix in included by putting:

atom_modify sort 0 0.0

*after* the replicate line.

thanks,
     axel.

4

Thanks Axel, this works!

Best,

D