forked from lijiext/lammps
160 lines
6.0 KiB
Groff
160 lines
6.0 KiB
Groff
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LAMMPS (10 Sep 2010)
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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 eam
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pair_coeff * * Ni_u3.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 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 = 1.88566 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346
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25 220.91849 -8272.7063 0 -8233.2134 5171.0015 19539.346
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50 300 -8239.0761 0 -8185.446 13404.703 19669.87
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75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549
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100 300 -8250.5856 0 -8196.9555 6735.754 19818.526
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Loop time of 0.129445 on 4 procs for 100 steps with 1912 atoms
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Pair time (%) = 0.114873 (88.7425)
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Neigh time (%) = 0.00301164 (2.32659)
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Comm time (%) = 0.00836396 (6.46142)
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Outpt time (%) = 0.00021112 (0.163096)
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Other time (%) = 0.00298548 (2.30637)
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Nlocal: 478 ave 490 max 468 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 1033.75 ave 1043 max 1021 min
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Histogram: 1 0 0 0 0 1 0 1 0 1
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Neighs: 11508.8 ave 12218 max 10874 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
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Total # of neighbors = 46035
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Ave neighs/atom = 24.0769
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Neighbor list builds = 4
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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.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 = 1.90439 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 292.46783 -8250.5856 0 -8215.7425 5714.7972 19847.781
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100 298.90147 -8254.2464 0 -8218.6368 1673.5647 19875.172
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200 292.67105 -8257.6816 0 -8222.8143 597.02209 19851.638
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300 304.83817 -8252.3996 0 -8216.0828 -1766.9124 19972.145
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400 304.67912 -8245.8917 0 -8209.5938 984.88656 20123.442
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500 304.19559 -8240.3464 0 -8204.1061 858.95575 20228.779
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600 300 -8228.866 0 -8193.1256 3277.69 20298.36
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700 301.21369 -8221.8851 0 -8186.0001 5982.9806 20420.849
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800 292.95939 -8207.7529 0 -8172.8512 9954.3357 20536.518
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900 301.91087 -8196.792 0 -8160.8239 12198.791 20621.333
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1000 304.47104 -8183.7675 0 -8147.4944 16413.662 20759.329
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1100 309.51789 -8171.7638 0 -8134.8895 19823.617 20871.68
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1200 300 -8162.1479 0 -8126.4075 21358.891 21002.349
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1300 306.82902 -8154.9346 0 -8118.3806 19922.78 21112.258
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1400 302.84766 -8146.0057 0 -8109.926 20387.683 21245.369
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1500 300 -8136.5305 0 -8100.7901 19767.587 21371.153
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1600 300 -8133.8687 0 -8098.1282 16820.721 21487.167
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1700 300 -8138.1712 0 -8102.4307 13421.303 21603.182
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1800 300 -8156.4639 0 -8120.7235 8511.6435 21732.63
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1900 300 -8171.1239 0 -8135.3835 5041.7586 21849.865
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2000 300 -8163.4848 0 -8127.7444 3694.8641 21970.765
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2100 308.72044 -8171.8831 0 -8135.1038 970.54577 22092.885
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2200 302.52995 -8169.1085 0 -8133.0666 52.192359 22216.227
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2300 300 -8170.9512 0 -8135.2107 -1542.8185 22335.905
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2400 300 -8172.0501 0 -8136.3097 -2043.706 22458.025
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2500 308.89262 -8175.1797 0 -8138.3798 -3806.7013 22581.367
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2600 308.78531 -8173.0575 0 -8136.2705 -3040.4487 22705.93
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2700 309.91867 -8169.3099 0 -8132.3878 -3733.9914 22819.502
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2800 300 -8170.4846 0 -8134.7442 -3811.1294 22953.834
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2900 298.97302 -8165.3476 0 -8129.7295 -4051.2587 23075.955
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3000 299.96914 -8161.4805 0 -8125.7437 -2883.9458 23201.739
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Loop time of 4.03637 on 4 procs for 3000 steps with 1912 atoms
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Pair time (%) = 3.44774 (85.4169)
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Neigh time (%) = 0.167334 (4.14566)
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Comm time (%) = 0.24511 (6.07253)
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Outpt time (%) = 0.0904033 (2.23972)
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Other time (%) = 0.0857804 (2.12519)
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Nlocal: 478 ave 512 max 446 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 1006 ave 1055 max 967 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Neighs: 11265.2 ave 12221 max 10346 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Total # of neighbors = 45061
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Ave neighs/atom = 23.5675
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Neighbor list builds = 223
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Dangerous builds = 0
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