forked from lijiext/lammps
164 lines
6.1 KiB
Groff
164 lines
6.1 KiB
Groff
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LAMMPS (21 May 2008)
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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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Lattice spacing in x,y,z = 3.52 3.52 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 orthogonal 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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lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
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Lattice spacing in x,y,z = 3.52 4.97803 4.97803
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create_atoms 1 box
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Created 1912 atoms
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pair_style meam
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pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
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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 0.9 INF INF
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region upper block INF INF 6.1 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 group lower type 2
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264 settings made for type
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set group upper type 3
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264 settings made for type
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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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# temp controllers
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compute new3d mobile temp
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compute new2d mobile temp/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 = 5.32801 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
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25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346
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50 300 -8152.0635 0 -8098.4335 10060.658 19678.279
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75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8
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100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128
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Loop time of 0.738111 on 4 procs for 100 steps with 1912 atoms
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Pair time (%) = 0.680541 (92.2004)
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Neigh time (%) = 0.00550801 (0.74623)
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Comm time (%) = 0.039358 (5.33226)
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Outpt time (%) = 0.00177252 (0.240143)
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Other time (%) = 0.0109315 (1.48101)
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Nlocal: 478 ave 486 max 469 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Nghost: 809 ave 818 max 801 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 5932.75 ave 6076 max 5807 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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FullNghs: 11865.5 ave 12111 max 11653 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 47462
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Ave neighs/atom = 24.8232
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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 100 dump.meam
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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 = 5.38726 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244
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100 301.02661 -8174.1628 0 -8138.3 441.39614 19947.951
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200 290.97251 -8175.7136 0 -8141.0487 -438.32628 19981.719
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300 304.4239 -8173.5555 0 -8137.288 -2447.7976 20067.185
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400 305.76192 -8168.2982 0 -8131.8713 -814.70984 20153.166
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500 304.73368 -8164.7296 0 -8128.4252 -963.99012 20227.497
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600 300.12426 -8157.4957 0 -8121.7405 39.926198 20299.368
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700 301.07583 -8150.7214 0 -8114.8528 2178.1731 20419.159
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800 297.37471 -8139.56 0 -8104.1323 4209.733 20518.203
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900 304.4007 -8127.6685 0 -8091.4038 6132.0576 20631.103
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1000 306.98916 -8112.2064 0 -8075.6333 8585.8087 20758.108
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1100 303.05268 -8097.0258 0 -8060.9217 9885.1628 20871.68
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1200 300.37461 -8081.159 0 -8045.3739 9988.7374 20999.907
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1300 307.55251 -8065.2275 0 -8028.5873 10516.036 21126.912
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1400 303.2639 -8051.2915 0 -8015.1623 11668.072 21235.599
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1500 300 -8039.6298 0 -8003.8893 12498.158 21361.383
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1600 300 -8032.3339 0 -7996.5935 13558.655 21487.167
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1700 300 -8021.6093 0 -7985.8689 13720.955 21608.067
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1800 300 -8013.5338 0 -7977.7933 10671.999 21727.745
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1900 300 -8014.5802 0 -7978.8398 6968.6003 21849.865
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2000 300 -8026.6569 0 -7990.9165 3269.3318 21974.428
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2100 300 -8033.1 0 -7997.3596 1537.5367 22102.655
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2200 307.34939 -8028.6438 0 -7992.0278 3817.2972 22222.333
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2300 300 -8027.8628 0 -7992.1223 3499.1613 22348.117
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2400 300 -8035.3356 0 -7999.5951 2942.2954 22465.353
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2500 303.62876 -8038.272 0 -8002.0993 1597.5261 22581.367
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2600 300 -8036.5107 0 -8000.7702 2079.386 22714.478
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2700 303.53313 -8037.4306 0 -8001.2693 1401.19 22832.935
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2800 300 -8036.0227 0 -8000.2823 686.67133 22953.834
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2900 300 -8033.2512 0 -7997.5108 76.040969 23067.406
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3000 300 -8032.7731 0 -7997.0327 -170.54788 23202.96
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Loop time of 23.4772 on 4 procs for 3000 steps with 1912 atoms
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Pair time (%) = 21.6076 (92.0366)
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Neigh time (%) = 0.240626 (1.02493)
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Comm time (%) = 1.2278 (5.22976)
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Outpt time (%) = 0.10237 (0.436041)
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Other time (%) = 0.298776 (1.27262)
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Nlocal: 478 ave 516 max 442 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 787.25 ave 825 max 752 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Neighs: 5769.5 ave 6126 max 5446 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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FullNghs: 11539 ave 12266 max 10876 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Total # of neighbors = 46156
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Ave neighs/atom = 24.1402
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Neighbor list builds = 222
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Dangerous builds = 0
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