forked from lijiext/lammps
90 lines
3.1 KiB
Groff
90 lines
3.1 KiB
Groff
LAMMPS (5 Oct 2016)
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# test Vashishta potential for quartz
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units metal
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boundary p p p
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variable ntable index 100000
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atom_style atomic
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read_data data.quartz
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triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
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2 by 1 by 2 MPI processor grid
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reading atoms ...
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9 atoms
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replicate 4 4 4
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triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
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2 by 1 by 2 MPI processor grid
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576 atoms
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velocity all create 2000.0 277387 mom yes
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displace_atoms all move 0.05 0.9 0.4 units box
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pair_style vashishta/table ${ntable} 0.2
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pair_style vashishta/table 100000 0.2
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pair_coeff * * SiO.1990.vashishta Si O
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Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
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neighbor 0.3 bin
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neigh_modify delay 10
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fix 1 all nve
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thermo 10
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timestep 0.001
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#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
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#dump_modify 1 element Si O
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run 100
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 10.3
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ghost atom cutoff = 10.3
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binsize = 5.15 -> bins = 6 4 5
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Memory usage per processor = 8.60573 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 2000 -5280.8748 0 -5132.2257 -20501.94
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10 895.65274 -5198.4018 0 -5131.8328 419.5556
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20 932.93469 -5201.1567 0 -5131.8167 -21407.92
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30 936.0957 -5201.3996 0 -5131.8246 -32531.15
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40 930.05185 -5201.0072 0 -5131.8815 -46445.195
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50 904.6467 -5199.0618 0 -5131.8243 -31402.296
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60 1005.5353 -5206.5723 0 -5131.8363 -29790.426
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70 941.02343 -5201.7642 0 -5131.8231 -23046.844
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80 1020.1046 -5207.6761 0 -5131.8572 -13488.691
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90 912.75537 -5199.6508 0 -5131.8106 2715.7189
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100 998.97595 -5206.1006 0 -5131.8521 6024.5628
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Loop time of 0.16443 on 4 procs for 100 steps with 576 atoms
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Performance: 52.545 ns/day, 0.457 hours/ns, 608.161 timesteps/s
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99.7% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.12531 | 0.13171 | 0.13599 | 1.1 | 80.10
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Neigh | 0.017477 | 0.017983 | 0.018685 | 0.3 | 10.94
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Comm | 0.0094879 | 0.01374 | 0.020683 | 3.8 | 8.36
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Output | 0.00022864 | 0.00025094 | 0.00027585 | 0.1 | 0.15
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Modify | 0.00027609 | 0.00028592 | 0.00029564 | 0.0 | 0.17
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Other | | 0.0004643 | | | 0.28
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Nlocal: 144 ave 146 max 143 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Nghost: 3031 ave 3032 max 3030 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 52617.5 ave 53258 max 52208 min
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Histogram: 2 0 0 0 1 0 0 0 0 1
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Total # of neighbors = 210470
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Ave neighs/atom = 365.399
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Neighbor list builds = 10
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Dangerous builds = 10
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Total wall time: 0:00:00
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