forked from lijiext/lammps
72 lines
3.1 KiB
Groff
72 lines
3.1 KiB
Groff
LAMMPS (7 Aug 2019)
|
|
# 3d Lennard-Jones melt
|
|
#
|
|
# This example requires that the KIM Simulator Model (PM)
|
|
# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
|
|
# is installed. This can be done with the command
|
|
# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
|
|
# If this command does not work, you may need to setup your PATH to find the utility.
|
|
# If you installed the kim-api using the LAMMPS CMake build, you can do the following
|
|
# (where the current working directory is assumed to be the LAMMPS build directory)
|
|
# source ./kim_build-prefix/bin/kim-api-activate
|
|
# If you installed the kim-api using the LAMMPS Make build, you can do the following
|
|
# (where the current working directory is assumed to be the LAMMPS src directory)
|
|
# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
|
|
# (where you should relplace X.Y.Z with the appropriate kim-api version number).
|
|
#
|
|
# See https://openkim.org/doc/obtaining-models for alternative options.
|
|
#
|
|
|
|
variable x index 1
|
|
variable y index 1
|
|
variable z index 1
|
|
|
|
variable xx equal 20*$x
|
|
variable xx equal 20*1
|
|
variable yy equal 20*$y
|
|
variable yy equal 20*1
|
|
variable zz equal 20*$z
|
|
variable zz equal 20*1
|
|
|
|
kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
|
|
#=== BEGIN kim-init ==========================================
|
|
# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
|
|
# For Simulator : LAMMPS 28 Feb 2019
|
|
# Running on : LAMMPS 7 Aug 2019
|
|
#
|
|
units real
|
|
atom_style charge
|
|
neigh_modify one 4000
|
|
#=== END kim-init ============================================
|
|
|
|
|
|
lattice fcc 4.4300
|
|
Lattice spacing in x,y,z = 4.43 4.43 4.43
|
|
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
|
region box block 0 20 0 ${yy} 0 ${zz}
|
|
region box block 0 20 0 20 0 ${zz}
|
|
region box block 0 20 0 20 0 20
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
|
|
1 by 1 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 32000 atoms
|
|
create_atoms CPU = 0.003447 secs
|
|
|
|
kim_interactions O
|
|
#=== BEGIN kim_interactions ==================================
|
|
pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100
|
|
ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262)
|
|
Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100
|
|
--------------------------------------------------------------------------
|
|
Primary job terminated normally, but 1 process returned
|
|
a non-zero exit code. Per user-direction, the job has been aborted.
|
|
--------------------------------------------------------------------------
|
|
--------------------------------------------------------------------------
|
|
mpirun detected that one or more processes exited with non-zero status, thus causing
|
|
the job to be terminated. The first process to do so was:
|
|
|
|
Process name: [[33054,1],0]
|
|
Exit code: 1
|
|
--------------------------------------------------------------------------
|