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log.13Sep16.vashishta.sio2.g++.4
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LAMMPS (7 Sep 2016)
# test Vashishta potential for quartz
units metal
boundary p p p
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)
2 by 1 by 2 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)
2 by 1 by 2 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
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 = 2.50221 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2000 -5280.875 0 -5132.2259 -20502.321
10 895.65237 -5198.402 0 -5131.833 419.34676
20 932.93463 -5201.1569 0 -5131.8169 -21407.961
30 936.09591 -5201.3998 0 -5131.8248 -32531.168
40 930.05159 -5201.0073 0 -5131.8816 -46445.212
50 904.64676 -5199.062 0 -5131.8245 -31402.385
60 1005.5353 -5206.5725 0 -5131.8365 -29790.442
70 941.02343 -5201.7644 0 -5131.8232 -23046.796
80 1020.1044 -5207.6763 0 -5131.8574 -13488.675
90 912.75535 -5199.651 0 -5131.8108 2715.5897
100 998.97588 -5206.1008 0 -5131.8523 6024.3651
Loop time of 0.595482 on 4 procs for 100 steps with 576 atoms
Performance: 14.509 ns/day, 1.654 hours/ns, 167.931 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.5197 | 0.52697 | 0.53712 | 0.9 | 88.49
Neigh | 0.017602 | 0.017907 | 0.018271 | 0.2 | 3.01
Comm | 0.039021 | 0.049564 | 0.057245 | 3.0 | 8.32
Output | 0.00021839 | 0.00024223 | 0.00028372 | 0.2 | 0.04
Modify | 0.00027037 | 0.00027883 | 0.00028706 | 0.0 | 0.05
Other | | 0.0005233 | | | 0.09
Nlocal: 144 ave 146 max 143 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Nghost: 3031 ave 3032 max 3030 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 52617.5 ave 53258 max 52208 min
Histogram: 2 0 0 0 1 0 0 0 0 1
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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