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lammps/examples/vashishta/log.13Sep16.vashishta.sio2.g++.1
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log.13Sep16.vashishta.sio2.g++.1
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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)
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
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 = 2.54081 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 2.14363 on 1 procs for 100 steps with 576 atoms
Performance: 4.031 ns/day, 5.955 hours/ns, 46.650 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 | 2.0632 | 2.0632 | 2.0632 | 0.0 | 96.25
Neigh | 0.074735 | 0.074735 | 0.074735 | 0.0 | 3.49
Comm | 0.0039496 | 0.0039496 | 0.0039496 | 0.0 | 0.18
Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01
Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.04
Other | | 0.0006742 | | | 0.03
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: 0:00:02
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