Too many atom sorting bins

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1

I changed it because befiore i had nsq and i was getting the error of “Too many atom sorting bins ” ,and lammps manual was suggesting to change it to bin.i minimize my system first and then i start my simulation，it have the same error of “Too many atom sorting bins ” .
#Lammps Graphene Test
boundary s s s
units metal
atom_style atomic
neighbor 2.0 nsq
neigh_modify delay 1 every 1
lattice diamond 3.56
read_data data.DiaGra
########################### create geometry ############################

region 1 block INF 12 INF INF INF 10 units box
region 2 block 161 INF INF INF INF 10 units box
group right region 1
group left region 2
group boundary union left right
group mobile subtract all boundary

region 3 sphere 85 98 30 20 side in units box
create_atoms 2 region 3 units box
group upper region 3

2

This error has nothing to do with neighboring. See the
atom_modify sort command. You can specify the
sort bin size there. You shouldn't use nsq for neighboring
unless you have tested and its faster, which it almost
always isn't.

Steve

3

Hi,

as you are using “units metal” then the cutoff for the lj/cut would be in Angstroms, which is usually chosen between 8-12A (i.e. 2.5-3.5 sigma in lj units). Using cutoff = 2.5A for lj/cut is pretty small, probably leading to a large number of neighboring bins.

Another note, in the pair_coeff for pairs 1 2, you are specifying sigma = 2.5A.

-Trung

2012/2/18 纪翔 <jixiang8320216@…127…>