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lammps/examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.1
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LAMMPS (7 Sep 2016)
# test Vashishta potential for quartz
units metal
boundary p p p
variable ntable index 100000
atom_style atomic
read_data data.quartz
triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
1 by 1 by 1 MPI processor grid
reading atoms ...
9 atoms
replicate 4 4 4
triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
1 by 1 by 1 MPI processor grid
576 atoms
velocity all create 2000.0 277387 mom yes
displace_atoms all move 0.05 0.9 0.4 units box
pair_style vashishta/table ${ntable} 0.2
pair_style vashishta/table 100000 0.2
pair_coeff * * SiO.1990.vashishta Si O
Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
#dump_modify 1 element Si O
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.3
ghost atom cutoff = 10.3
binsize = 5.15 -> bins = 6 4 5
Memory usage per processor = 8.64433 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2000 -5280.8748 0 -5132.2257 -20501.94
10 895.65274 -5198.4018 0 -5131.8328 419.5556
20 932.93469 -5201.1567 0 -5131.8167 -21407.92
30 936.0957 -5201.3996 0 -5131.8246 -32531.15
40 930.05185 -5201.0072 0 -5131.8815 -46445.195
50 904.6467 -5199.0618 0 -5131.8243 -31402.296
60 1005.5353 -5206.5723 0 -5131.8363 -29790.426
70 941.02343 -5201.7642 0 -5131.8231 -23046.844
80 1020.1046 -5207.6761 0 -5131.8572 -13488.691
90 912.75537 -5199.6508 0 -5131.8106 2715.7189
100 998.97595 -5206.1006 0 -5131.8521 6024.5628
Loop time of 0.558684 on 1 procs for 100 steps with 576 atoms
Performance: 15.465 ns/day, 1.552 hours/ns, 178.992 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.47882 | 0.47882 | 0.47882 | 0.0 | 85.71
Neigh | 0.07425 | 0.07425 | 0.07425 | 0.0 | 13.29
Comm | 0.0038991 | 0.0038991 | 0.0038991 | 0.0 | 0.70
Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02
Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.17
Other | | 0.0006537 | | | 0.12
Nlocal: 576 ave 576 max 576 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4926 ave 4926 max 4926 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: 210470 ave 210470 max 210470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 210470
Ave neighs/atom = 365.399
Neighbor list builds = 10
Dangerous builds = 10
Total wall time: 0:00:00
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