forked from lijiext/lammps
160 lines
6.0 KiB
Groff
160 lines
6.0 KiB
Groff
LAMMPS (5 Oct 2007)
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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 = 1.58048 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 0.189535 on 4 procs for 100 steps with 1912 atoms
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Pair time (%) = 0.140565 (74.163)
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Neigh time (%) = 0.00305724 (1.61302)
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Comm time (%) = 0.0334975 (17.6735)
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Outpt time (%) = 0.00156158 (0.823902)
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Other time (%) = 0.0108537 (5.7265)
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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 = 1.59921 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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100 297.48776 -8255.7637 0 -8220.3225 1519.5936 19869.252
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200 300 -8259.5191 0 -8223.7786 407.14026 19843.233
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300 306.85093 -8252.9546 0 -8216.3979 -1452.8459 19987.791
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400 303.87074 -8246.296 0 -8210.0945 1276.3308 20128.061
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500 299.00581 -8241.6473 0 -8206.0253 943.44685 20226.281
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600 300 -8228.0773 0 -8192.3369 3740.0009 20307.41
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700 302.55478 -8222.4773 0 -8186.4325 6034.1752 20412.441
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800 291.55934 -8208.4477 0 -8173.7129 9870.4071 20534.96
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900 300.04405 -8197.8106 0 -8162.0649 11858.874 20635.988
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1000 303.4363 -8185.1721 0 -8149.0223 15860.089 20755.666
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1100 300 -8172.7372 0 -8136.9967 19064.863 20868.017
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1200 300 -8163.6948 0 -8127.9543 20503.74 20997.464
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1300 300 -8157.774 0 -8122.0336 19017.48 21108.594
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1400 301.23169 -8148.1245 0 -8112.2373 19838.433 21245.369
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1500 300 -8137.0376 0 -8101.2972 19618.234 21361.383
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1600 300 -8129.5673 0 -8093.8269 17832.316 21493.274
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1700 300 -8131.9086 0 -8096.1682 15651.56 21609.288
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1800 300 -8154.2629 0 -8118.5225 9602.8973 21725.302
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1900 300 -8166.6747 0 -8130.9342 7079.4166 21855.971
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2000 297.56913 -8164.1963 0 -8128.7455 6008.7168 21970.765
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2100 307.18117 -8162.4989 0 -8125.903 5339.1594 22100.212
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2200 307.91443 -8165.8526 0 -8129.1693 4903.917 22218.669
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2300 307.29809 -8166.6561 0 -8130.0463 4057.1866 22343.232
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2400 306.14212 -8165.725 0 -8129.2529 4381.5236 22462.91
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2500 306.62123 -8166.8443 0 -8130.3151 2924.8251 22583.809
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2600 300 -8166.6003 0 -8130.8598 2179.9998 22701.045
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2700 309.89171 -8168.2224 0 -8131.3035 3044.4626 22836.599
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2800 305.74412 -8166.2652 0 -8129.8404 1099.7498 22952.613
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2900 301.2671 -8170.7739 0 -8134.8825 -2699.4417 23073.512
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3000 300 -8171.8299 0 -8136.0895 -3656.4591 23189.527
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Loop time of 5.98471 on 4 procs for 3000 steps with 1912 atoms
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Pair time (%) = 4.36826 (72.9904)
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Neigh time (%) = 0.166 (2.77374)
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Comm time (%) = 1.06441 (17.7855)
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Outpt time (%) = 0.103711 (1.73293)
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Other time (%) = 0.282329 (4.7175)
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Nlocal: 478 ave 508 max 449 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 1006.75 ave 1064 max 959 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 11284 ave 12171 max 10415 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Total # of neighbors = 45136
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Ave neighs/atom = 23.6067
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Neighbor list builds = 216
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Dangerous builds = 0
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