ERROR on proc 19: Neighbor list overflow, boost neigh_modify one

[gsw...@gmail.com]

Hi every,

I want to simulate the volume vs pressure (or temperature)  in Al using the LennardJones612_UniversalShifted__MO_959249795837_003  model in the openkim. The error occurs in the process as follow: ERROR on proc 19: Neighbor list overflow, boost neigh_modify one (../npair_full_bin_atomonly.cpp:90).

If you can give me some advice I would be very grateful.

Qiang Li 

The input file is as follow:

variable x index 1

variable y index 1

variable z index 1

variable xx equal 10*$x

variable yy equal 10*$y

variable zz equal 10*$z

units metal

atom_style atomic

newton          off

lattice fcc 4.4300

region box block 0 ${xx} 0 ${yy} 0 ${zz}

create_box 1 box

create_atoms 1 box

pair_style      kim LennardJones612_UniversalShifted__MO_959249795837_003 

pair_coeff      * * Al

mass 1 26.98

velocity all create 300.0 98626 dist gaussian

thermo 100

neighbor 0.3 bin

neigh_modify delay 0 every 1 check yes

#fix 1 all nve

fix 1 all npt temp 300.0 300.0 1.0 iso 0.1 0.1 3.0

run 10000

[Ryan S. Elliott]

Hello Quang,

This model has a very large neighbor list cutoff. Due to the fact that it supports all species in the periodic table.

So, you need to tell lammps to increase the maximum number of neighbors allowed for a single atom.  This is done by adding a “neigh_modify one nnn” command with nnn replaced by a sufficiently large integer.  See

https://lammps.sandia.gov/doc/neigh_modify.html

For more details.

Ryan

Sent from my iPhone

--

---
You received this message because you are subscribed to the Google Groups "openkim" group.
To unsubscribe from this group and stop receiving emails from it, send an email to openkim+u...@googlegroups.com.
For more options, visit https://groups.google.com/d/optout.

[gsw...@gmail.com]

Hi Ryan,

Thank you very much. The input file works fine. This model is very good.

Qiang Li