Dear lammps users,
Good day to all.
I’m trying to do a simulation on a 6H-SiC (10x10x1) supercell using the xyz data generated from Avogadro. When I do NPT equilibration, I got this result:
LAMMPS (10 Aug 2015)
Reading data file …
triclinic box = (0 0 0) to (30.95 26.8 15.17) with tilt (-15.475 0 0)
1 by 1 by 1 MPI processor grid
reading atoms …
1300 atoms
Reading potential file SiC.tersoff with DATE: 2011-04-26
WARNING: Resetting reneighboring criteria during minimization (…/min.cpp:168)
Neighbor list info …
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 3.3
ghost atom cutoff = 3.3
Setting up cg style minimization …
Unit style: metal
Memory usage per processor = 4.46971 Mbytes
Step Temp TotEng KinEng PotEng Volume Lx Ly Lz Press Pxx Pyy Pzz
0 300 -nan 50.372679 -nan 12582.908 30.95 26.8 15.17 -nan -nan -nan -nan
…
The input file is shown below and the data file is attached.
6H-SiC-10x10x1v2.dat (35.3 KB)
Dear lammps users,
Good day to all.
I'm trying to do a simulation on a 6H-SiC (10x10x1) supercell using the
xyz data generated from Avogadro. When I do NPT equilibration, I got this
result:
LAMMPS (10 Aug 2015)
Reading data file ...
triclinic box = (0 0 0) to (30.95 26.8 15.17) with tilt (-15.475 0 0)
1 by 1 by 1 MPI processor grid
reading atoms ...
1300 atoms
Reading potential file SiC.tersoff with DATE: 2011-04-26
WARNING: Resetting reneighboring criteria during minimization
(../min.cpp:168)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 3.3
ghost atom cutoff = 3.3
Setting up cg style minimization ...
Unit style: metal
Memory usage per processor = 4.46971 Mbytes
Step Temp TotEng KinEng PotEng Volume Lx Ly Lz Press Pxx Pyy Pzz
0 300 -nan 50.372679 -nan 12582.908
30.95 26.8 15.17 -nan -nan
-nan -nan
a potential energy of "nan" (i.e. not a number) in the first step is a
result of a bad structure, usually overlapping atoms through periodicity.
you need to verify your data file and box dimensions.
axel.