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lammps/examples/snap/log.5Oct16.snap.Ta06A.g++.4
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LAMMPS (5 Oct 2016)
# Demonstrate SNAP Ta potential
# Initialize simulation
variable nsteps index 100
variable nrep equal 4
variable a equal 3.316
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 3.316
Lattice spacing in x,y,z = 3.316 3.316 3.316
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 (13.264 13.264 13.264)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 128 atoms
mass 1 180.88
# choose potential
include Ta06A_pot.snap
# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
# Definition of SNAP potential Ta_Cand06A
# Assumes 1 LAMMPS atom type
variable zblcutinner equal 4
variable zblcutouter equal 4.8
variable zblz equal 73
# Specify hybrid with SNAP, ZBL
pair_style hybrid/overlay snap zbl ${zblcutinner} ${zblcutouter}
pair_style hybrid/overlay snap zbl 4 ${zblcutouter}
pair_style hybrid/overlay snap zbl 4 4.8
pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff 1 1 zbl 73 ${zblz}
pair_coeff 1 1 zbl 73 73
pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta
Reading potential file Ta06A.snapcoeff with DATE: 2014-09-05
SNAP Element = Ta, Radius 0.5, Weight 1
Reading potential file Ta06A.snapparam with DATE: 2014-09-05
SNAP keyword rcutfac 4.67637
SNAP keyword twojmax 6
SNAP keyword gamma 1
SNAP keyword rfac0 0.99363
SNAP keyword rmin0 0
SNAP keyword diagonalstyle 3
# 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 ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.8
ghost atom cutoff = 5.8
binsize = 2.9 -> bins = 5 5 5
Memory usage per processor = 2.91109 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.85157 0 -11.813095 2717.1661
10 295.8664 -11.85104 0 -11.813095 2702.935
20 283.95868 -11.849513 0 -11.813095 2301.3242
30 265.29535 -11.847119 0 -11.813095 1870.3173
40 241.09337 -11.844015 0 -11.813095 1568.1549
50 212.86732 -11.840395 0 -11.813094 1409.2092
60 182.35256 -11.836481 0 -11.813094 1389.0527
70 151.38968 -11.83251 0 -11.813094 1474.9232
80 121.80051 -11.828715 0 -11.813094 1627.6911
90 95.262635 -11.825311 0 -11.813094 1812.9327
100 73.194645 -11.822481 0 -11.813094 1995.2199
Loop time of 0.89193 on 4 procs for 100 steps with 128 atoms
Performance: 4.843 ns/day, 4.955 hours/ns, 112.116 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.84444 | 0.86772 | 0.88108 | 1.6 | 97.29
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.009577 | 0.023049 | 0.046417 | 9.8 | 2.58
Output | 0.00024009 | 0.00026137 | 0.00027895 | 0.1 | 0.03
Modify | 8.2493e-05 | 9.352e-05 | 0.00010061 | 0.1 | 0.01
Other | | 0.0008071 | | | 0.09
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: 928 ave 928 max 928 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: 0:00:00
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