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1

Dear all

In this program is running well for time step 0.002 but when i am changing time step from 0.002 to 0.005 or 0.01 it is giving the warning,

earlier this problem had been resolved for time step 0.002, as suggested

WARNING: Building an occasional neighobr list when atoms may have moved too far (…/neighbor.cpp:1453) please help me to resolve this problem again

Thanks in advance

CuZr quenching simulation

units metal

echo both

atom_style atomic

dimension 3

boundary p p p

region box block 0 50 0 30 0 20 units box

create_box 2 box

lattice fcc 3.61

region cu block 0 50 0 30 0 20 units box

create_atoms 1 region cu units box

creating composition using set command for cu50zr50 alloy

set region cu type/fraction 2 0.5 12393

timestep 0.002

pair_style eam/fs

pair_coeff * * …/…/potentials/CuZr_mm.eam.fs Cu Zr

Energy Minimization

minimize 1.0e-4 1.0e-6 100000 100000

thermo 100

thermo_style custom step temp vol press etotal

#dump 1 all atom 1000 5050_q_3d_s.dump.lammpstrj id type x y z vx vy vz

#dump_modify 1 scale no

log log5050_q_3d_s.data

velocity all create 300 8728007 rot yes mom yes dist gaussian

#fixes

compute myRDF all rdf 100

fix 1 all ave/time 100 1 100 c_myRDF file Cu_zr_melt_3.rdf mode vector

fix 2 all npt temp 300.0 2300.0 0.2 iso 0.0 0.0 0.2

run 20000

fix 2 all npt temp 2300.0 2300.0 0.2 iso 0.0 0.0 0.2

run 20000

fix 2 all npt temp 2300.0 300 0.2 iso 0.0 0.0 0.2

run 10000

Anik shrivastava
Senior Research Fellow
Naval Materials Research Lab,DRDO
Mumbai-400085
India

2

Dear all

In this program is running well for time step 0.002 but when i am changing
time step from 0.002 to 0.005 or 0.01 it is giving the warning,
earlier this problem had been resolved for time step 0.002, as suggested

WARNING: Building an occasional neighobr list when atoms may have moved too
far (../neighbor.cpp:1453) please help me to resolve this problem again

you already have a solution. why do you need another one?

3

From the manual (doc/Section_errors.html):

{Building an occasional neighobr list when atoms may have moved too far}

This can cause LAMMPS to crash when the neighbor list is built.
The solution is to check for building the regular neighbor lists
more frequently.

The neigh_modify settings for check, every, delay are the way
to do this.

Steve