[lammps-users] error of npt simulation with lammps-13Mar07


I have compiled the current version of lammps (13Mar07)with serial mode, and run a simple npt simulation of Ni to test it.I get an error message "Domain too large for neighbor bins". But the
version of 12Feb07 of lammps runs well with the same input file as below.

# bulk Ni,npt simulation
variable x index 6
variable y index 6
variable z index 6
units metal
atom_style atomic

lattice fcc 3.523
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1
pair_style eam
pair_coeff 1 1 niu3.eam
timestep 0.001
thermo 5

velocity all create 300 376847 loop geom
fix 1 all npt 300 300 0.05 aniso 0.0 0.0 0.0 0.0 0.0 0.0 0.05
run 100

There's a bug in the latest triclinic patch that affects NPT and vol/rescale.
I hope to release a patch today.