Too many atom sorting bins

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

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

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 <[email protected]…127…>