162 lines
5.9 KiB
Groff
162 lines
5.9 KiB
Groff
LAMMPS (1 Oct 2006)
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# 3d metal shear simulation
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units metal
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boundary s s p
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atom_style atomic
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lattice fcc 3.52
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region box block 0 16.0 0 10.0 0 2.828427
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create_box 3 box
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Created box = (0 0 0) to (56.32 35.2 9.95606)
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2 by 2 by 1 processor grid
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orient x 1 0 0
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orient y 0 1 1
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orient z 0 -1 1
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origin 0.5 0 0
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create_atoms 1
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Created 1912 atoms
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pair_style eam
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pair_coeff * * niu3.eam
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neighbor 0.3 bin
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neigh_modify delay 5
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region lower block INF INF INF 1.4 INF INF
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region upper block INF INF 8.6 INF INF INF
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group lower region lower
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264 atoms in group lower
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group upper region upper
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264 atoms in group upper
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group boundary union lower upper
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528 atoms in group boundary
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group mobile subtract all boundary
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1384 atoms in group mobile
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set lower atom 2
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264 settings made
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set upper atom 3
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264 settings made
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# void
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region void cylinder z 8 5 2.5 INF INF
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delete_atoms region void
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Deleted 204 atoms, new total = 1708
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# temp controllers
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temperature new3d mobile full
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temperature new2d mobile partial 0 1 1
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# equilibrate
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velocity mobile create 300.0 5812775 temp new3d
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fix 1 all nve
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fix 2 boundary setforce 0.0 0.0 0.0
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fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
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fix_modify 3 temp new3d
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thermo 25
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thermo_modify temp new3d
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timestep 0.001
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run 100
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Memory usage per processor = 1.67464 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300 -7358.6159 0 -7312.8984 -9603.6477 19539.346
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25 221.74248 -7320.8414 0 -7287.0497 1128.9116 19599.578
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50 300 -7293.1781 0 -7247.4606 8050.8209 19662.054
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75 293.25457 -7287.1715 0 -7242.482 7427.7697 19732.766
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100 300 -7300.054 0 -7254.3365 1198.8155 19807.388
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Loop time of 0.178373 on 4 procs for 100 steps with 1708 atoms
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Pair time (%) = 0.147011 (82.4179)
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Neigh time (%) = 0.00538623 (3.01965)
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Comm time (%) = 0.0185187 (10.382)
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Outpt time (%) = 0.000659287 (0.369611)
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Other time (%) = 0.00679743 (3.8108)
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Nlocal: 427 ave 435 max 419 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 780.25 ave 792 max 769 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Neighs: 9878.75 ave 10203 max 9534 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Total # of neighbors = 39515
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Ave neighs/atom = 23.1352
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Neighbor list builds = 5
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Dangerous builds = 0
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# shear
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velocity upper set 1.0 0 0
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velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
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unfix 3
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fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
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fix_modify 3 temp new2d
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dump 1 all atom 10 dump.shear
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thermo 100
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thermo_modify temp new2d
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reset_timestep 0
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run 3000
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Memory usage per processor = 1.69123 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 303.6848 -7300.054 0 -7269.2144 396.60777 19807.514
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100 306.67967 -7308.1308 0 -7276.9871 -5243.0172 19880.2
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200 300 -7311.1514 0 -7280.686 -9605.7539 19886.803
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300 294.96872 -7306.3327 0 -7276.3782 -10520.452 20001.558
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400 299.02699 -7301.2595 0 -7270.8929 -7900.8177 20054.29
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500 303.7645 -7300.5234 0 -7269.6757 -6471.8824 20147.506
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600 307.21531 -7295.4331 0 -7264.235 -4590.3963 20259.857
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700 306.22567 -7286.1068 0 -7255.0091 -1875.6399 20394.189
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800 308.41851 -7280.8206 0 -7249.5003 -648.51488 20511.425
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900 308.81304 -7274.5973 0 -7243.2369 -422.10864 20631.103
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1000 293.20428 -7267.7783 0 -7238.003 -3459.2985 20745.896
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1100 307.19333 -7261.032 0 -7229.8362 -4059.2658 20882.671
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1200 300 -7255.0675 0 -7224.6021 -4495.7756 20998.686
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1300 300 -7259.4244 0 -7228.959 -5500.7167 21109.815
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1400 300 -7266.3342 0 -7235.8688 -6996.9268 21249.033
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1500 309.14664 -7276.5521 0 -7245.1579 -9854.0088 21365.047
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1600 306.72473 -7276.827 0 -7245.6787 -11618.775 21489.61
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1700 304.2066 -7275.7234 0 -7244.8308 -13977.049 21603.182
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1800 300 -7275.8145 0 -7245.3491 -16910.13 21731.408
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1900 292.59665 -7280.2143 0 -7250.5007 -20332.035 21858.414
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2000 300.50593 -7275.6944 0 -7245.1776 -21045.085 21969.543
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2100 293.80834 -7272.8027 0 -7242.966 -20752.104 22101.433
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2200 300 -7272.9169 0 -7242.4515 -18905.895 22222.333
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2300 292.33116 -7272.1269 0 -7242.4403 -18279.22 22339.568
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2400 308.8105 -7269.1775 0 -7237.8174 -13554.606 22458.025
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2500 307.8757 -7270.3785 0 -7239.1133 -13783.192 22581.367
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2600 300 -7273.1821 0 -7242.7167 -13842.925 22708.372
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2700 295.48445 -7269.0293 0 -7239.0225 -14868.543 22834.156
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2800 302.07467 -7264.7268 0 -7234.0507 -13561.346 22948.95
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2900 304.03422 -7260.7326 0 -7229.8575 -11126.104 23068.628
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3000 300 -7264.6327 0 -7234.1673 -12265.417 23193.191
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Loop time of 6.74849 on 4 procs for 3000 steps with 1708 atoms
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Pair time (%) = 4.44794 (65.9102)
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Neigh time (%) = 0.228236 (3.38204)
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Comm time (%) = 0.691189 (10.2421)
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Outpt time (%) = 0.861094 (12.7598)
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Other time (%) = 0.520027 (7.70582)
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Nlocal: 427 ave 440 max 419 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Nghost: 782.25 ave 832 max 731 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 9691.75 ave 10205 max 9345 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Total # of neighbors = 38767
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Ave neighs/atom = 22.6973
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Neighbor list builds = 210
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Dangerous builds = 0
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