[lammps-users] Dear lammps-users and developers


Dear lammps-users and developers,

I have a small query. When the lammps compiles the in script, it stops at the command “pair_coeff * * eam/fs Fe_mm.eam.fs NULL Fe”, and have no error message.

The in script is as followed:
------------------------------------------------------------------------
dimension 3
boundary p p p
units metal
atom_style atomic

# create geometry
lattice fcc 6.692
region box block 0 30 0 30 0 580 units box
create_box 2 box
mass 1 39.94
mass 2 55.85

# potentials

pair_style hybrid eam/fs lj/cut 10.0
pair_coeff 1 1 lj/cut 0.0103 3.4
pair_coeff * * eam/fs Fe_mm.eam.fs NULL Fe
pair_coeff 1 2 lj/cut 0.0516 3.7
------------------------------------------------------------------------

Any suggestions and comments will be highly appreciated. Thanks in advance.
kind regards!
|

Dear,
What else you want it to do? There is no command which specify what kind of simulation needs to be run.

When I run your script, I get an error on that line
b/c the Fe_mm_eam.fs file is not in the LAMMPS src
dir. If I change it to put the full path to the file
in the potentials dir (or copy the file into the src) dir
then the script runs to completion and LAMMPS just
ends.

As Vikas said, your script doesn’t perform a run;
it just sets up a problem and exits.

Steve

2010/4/20 Vikas Varshney <[email protected]…12…24…>