forked from lijiext/lammps
162 lines
6.1 KiB
Groff
162 lines
6.1 KiB
Groff
LAMMPS (10 Jan 2012)
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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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1 by 1 by 1 MPI 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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WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
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timestep 0.001
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run 100
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Memory usage per processor = 2.37454 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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25 220.34459 -8272.5701 0 -8233.1798 5170.6956 19539.346
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50 300 -8237.7876 0 -8184.1576 13746.642 19678.792
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75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233
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100 300 -8245.8191 0 -8192.189 9038.4055 19770.872
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Loop time of 0.243427 on 1 procs for 100 steps with 1912 atoms
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Pair time (%) = 0.228408 (93.8302)
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Neigh time (%) = 0.00815201 (3.34885)
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Comm time (%) = 0.0018518 (0.76072)
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Outpt time (%) = 6.10352e-05 (0.0250733)
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Other time (%) = 0.0049541 (2.03515)
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Nlocal: 1912 ave 1912 max 1912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2122 ave 2122 max 2122 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 45975 ave 45975 max 45975 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 45975
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Ave neighs/atom = 24.0455
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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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WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
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reset_timestep 0
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run 3000
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Memory usage per processor = 2.37645 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399
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100 300 -8260.7953 0 -8225.0549 3177.3605 19809.773
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200 298.50746 -8257.8441 0 -8222.2815 1696.64 19926.446
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300 296.80999 -8250.2343 0 -8214.8739 -338.92466 20051.103
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400 306.47135 -8245.2265 0 -8208.7151 9.7606112 20134.594
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500 298.68843 -8240.244 0 -8204.6599 722.49284 20161.098
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600 302.37622 -8230.4652 0 -8194.4417 4007.3859 20279.478
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700 300 -8222.0223 0 -8186.2819 6769.4135 20405.698
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800 303.21952 -8210.998 0 -8174.874 8152.7988 20510.204
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900 297.74338 -8197.2403 0 -8161.7687 10764.828 20634.767
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1000 300 -8180.7508 0 -8145.0104 14227.468 20760.551
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1100 305.89822 -8166.6544 0 -8130.2113 18078.278 20875.344
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1200 295.27459 -8152.0699 0 -8116.8924 21328.094 21001.128
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1300 300 -8141.732 0 -8105.9916 22799.705 21115.921
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1400 300 -8130.0647 0 -8094.3243 23526.574 21246.59
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1500 300 -8125.4387 0 -8089.6983 22002.546 21356.499
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1600 300 -8128.9533 0 -8093.2128 18328.671 21485.946
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1700 300 -8151.4563 0 -8115.7159 11511.304 21600.74
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1800 300 -8160.1502 0 -8124.4098 7547.562 21724.081
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1900 309.29943 -8153.7122 0 -8116.8639 8409.7432 21858.414
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2000 307.15092 -8160.675 0 -8124.0826 5894.1343 21976.871
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2100 308.54207 -8156.5601 0 -8119.802 4916.8536 22095.327
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2200 300 -8157.4804 0 -8121.74 2411.8958 22217.448
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2300 300 -8162.7297 0 -8126.9893 -128.11671 22334.684
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2400 300 -8166.1396 0 -8130.3991 -1504.9194 22459.246
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2500 300 -8169.094 0 -8133.3536 -119.96486 22578.925
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2600 304.76063 -8162.5898 0 -8126.2822 2246.5398 22714.478
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2700 308.04872 -8167.1208 0 -8130.4215 77.151948 22834.156
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2800 300 -8167.1381 0 -8131.3977 -2885.907 22951.392
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2900 308.65071 -8164.1796 0 -8127.4086 -7537.8706 23075.955
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3000 302.42612 -8159.1684 0 -8123.139 -9974.9028 23189.527
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Loop time of 7.54227 on 1 procs for 3000 steps with 1912 atoms
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Pair time (%) = 6.83641 (90.6412)
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Neigh time (%) = 0.450643 (5.9749)
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Comm time (%) = 0.0600526 (0.796214)
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Outpt time (%) = 0.0466561 (0.618595)
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Other time (%) = 0.148517 (1.96913)
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Nlocal: 1912 ave 1912 max 1912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2104 ave 2104 max 2104 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 44986 ave 44986 max 44986 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 44986
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Ave neighs/atom = 23.5282
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Neighbor list builds = 221
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Dangerous builds = 0
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