LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential

# Initialize simulation

variable nsteps index 100
variable nrep equal 4
variable a equal 3.160
units		metal

# generate the box and atom positions using a BCC lattice

variable nx equal ${nrep}
variable nx equal 4
variable ny equal ${nrep}
variable ny equal 4
variable nz equal ${nrep}
variable nz equal 4

boundary	p p p

lattice         bcc $a
lattice         bcc 3.16
Lattice spacing in x,y,z = 3.16 3.16 3.16
region		box block 0 ${nx} 0 ${ny} 0 ${nz}
region		box block 0 4 0 ${ny} 0 ${nz}
region		box block 0 4 0 4 0 ${nz}
region		box block 0 4 0 4 0 4
create_box	1 box
Created orthogonal box = (0 0 0) to (12.64 12.64 12.64)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 128 atoms
  Time spent = 0.000289917 secs

mass 1 183.84

# choose potential

include Mo_Chen_PRM2017.snap

# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
# Generated by Materials Virtual Lab
# Definition of SNAP potential.
pair_style snap
pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo Mo_Chen_PRM2017.snapparam Mo
Reading potential file Mo_Chen_PRM2017.snapcoeff with DATE: 2017-09-18
SNAP Element = Mo, Radius 0.5, Weight 1 
Reading potential file Mo_Chen_PRM2017.snapparam with DATE: 2017-09-18
SNAP keyword rcutfac 4.615858 
SNAP keyword twojmax 6 


# Setup output

thermo		10
thermo_modify norm yes

# Set up NVE run

timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes

# Run MD

velocity all create 300.0 4928459
fix 1 all nve
run             ${nsteps}
run             100
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.61586
  ghost atom cutoff = 5.61586
  binsize = 2.80793, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair snap, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.486 | 3.486 | 3.486 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -22.405975            0     -22.3675    2575.7657 
      10    294.63153   -22.405286            0     -22.3675    2753.4662 
      20    278.98535    -22.40328            0     -22.3675     3272.416 
      30    254.38916   -22.400125            0     -22.3675    4091.8933 
      40    222.91191   -22.396088            0   -22.367499    5148.5505 
      50    187.16984   -22.391504            0   -22.367499    6362.2454 
      60    150.08253   -22.386747            0   -22.367499    7643.2732 
      70    114.60307   -22.382197            0   -22.367499    8900.2448 
      80    83.449257   -22.378201            0   -22.367499    10047.619 
      90    58.862643   -22.375048            0   -22.367498    11012.233 
     100     42.41931   -22.372939            0   -22.367498    11740.641 
Loop time of 2.15419 on 4 procs for 100 steps with 128 atoms

Performance: 2.005 ns/day, 11.968 hours/ns, 46.421 timesteps/s
92.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.7677     | 1.9028     | 1.9897     |   6.2 | 88.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15367    | 0.24295    | 0.38029    |  17.6 | 11.28
Output  | 0.00034404 | 0.0012512  | 0.0017219  |   1.6 |  0.06
Modify  | 0.00018859 | 0.00021273 | 0.00023699 |   0.0 |  0.01
Other   |            | 0.007011   |            |       |  0.33

Nlocal:    32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    431 ave 431 max 431 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  1856 ave 1856 max 1856 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7424
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:00:02
