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[lammps-users] Non-numeric pressure - simulation unstable
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[lammps-users] Non-numeric pressure - simulation unstable


From: Jian-Hui Zhai <jianhui.zhai@...4839...>
Date: Thu, 31 Aug 2017 16:59:01 +0200

Dear All,

I run a simulation and encounter following error: Non-numeric pressure -
simulation unstable. I use FeNiCr.eam.alloy potential and read the model
from a input file.

The detail information as following:

# ------------------------ INITIALIZATION ----------------------------
units         metal
dimension    3
boundary    p    p    p
atom_style    atomic

# ----------------------- ATOM DEFINITION ----------------------------

read_data "Three_elements.data" group all

# ------------------------ FORCE FIELDS ------------------------------

pair_style    eam/alloy
pair_coeff  * * FeNiCr_2013.eam.alloy Fe Ni Cr

# ------------------------- SETTINGS ---------------------------------

compute peratom all pe/atom
compute virial all stress/atom NULL

#---------------------- EQUILIBRATION ----------------------------

# ---------------------set timestep
reset_timestep    0
timestep 0.001

# ---------------set temperature

velocity all create 300 12345

# Assign fixes

fix 1 all npt temp 300 300 0.5 iso 0 0 5 drag 1

# Set thermo output

thermo 400
thermo_style custom step lx ly lz press pxx pyy pzz pe temp

# ------------Use custom dump for Ovito output


# Run for at least 20 picosecond (assuming 1 fs timestep)

run 20000

-- 
Jian-Hui ZHAI

Institute of Materials Simulation (WW8)
Department of Materials Science and Engineering
University of Erlangen-Nürnberg
Dr.-Mack-Str. 77, 90762 Fürth, Germany