LAMMPS (15 Jun 2020)
  using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Mo 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 0.0 0.0) to (12.64 12.64 12.64)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 128 atoms
  create_atoms CPU = 0.000 seconds

mass 1 183.84

# choose potential

include Mo_Chen_PRM2017.snap

# DATE: 2017-09-18 UNITS: metal 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_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 loop geom
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) = 3.335 | 3.335 | 3.335 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -22.405975            0     -22.3675    2575.7657 
      10     294.8148    -22.40531            0     -22.3675    2762.0942 
      20    279.68628    -22.40337            0     -22.3675    3306.7656 
      30    255.84798   -22.400312            0     -22.3675    4168.2979 
      40    225.22346   -22.396384            0   -22.367499    5281.9537 
      50    190.25143   -22.391899            0   -22.367499    6565.6626 
      60    153.66642   -22.387207            0   -22.367499    7927.3186 
      70    118.25575   -22.382665            0   -22.367499    9271.9554 
      80    86.616338   -22.378607            0   -22.367499    10510.959 
      90    60.935787   -22.375314            0   -22.367498    11568.261 
     100    42.815823    -22.37299            0   -22.367498    12385.433 
Loop time of 0.897752 on 1 procs for 100 steps with 128 atoms

Performance: 4.812 ns/day, 4.988 hours/ns, 111.389 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.89711    | 0.89711    | 0.89711    |   0.0 | 99.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0002501  | 0.0002501  | 0.0002501  |   0.0 |  0.03
Output  | 0.00013161 | 0.00013161 | 0.00013161 |   0.0 |  0.01
Modify  | 0.00010276 | 0.00010276 | 0.00010276 |   0.0 |  0.01
Other   |            | 0.0001559  |            |       |  0.02

Nlocal:    128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    727 ave 727 max 727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  7424 ave 7424 max 7424 min
Histogram: 1 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: 0:00:00
