forked from lijiext/lammps
173 lines
6.5 KiB
Groff
173 lines
6.5 KiB
Groff
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LAMMPS (30 Apr 2015)
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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:445)
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timestep 0.001
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run 100
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 5 steps, check yes
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master list distance cutoff = 5.1
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Memory usage per processor = 2.88718 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 -7100.7667 19547.02
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25 220.34459 -8272.5701 0 -8233.1798 5168.6655 19547.02
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50 300 -8237.7876 0 -8184.1576 13741.264 19686.493
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75 292.67269 -8229.8093 0 -8177.4891 14319.387 19744.946
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100 300 -8245.8191 0 -8192.189 9034.8776 19778.592
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Loop time of 0.257132 on 1 procs for 100 steps with 1912 atoms
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Pair time (%) = 0.242589 (94.3443)
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Neigh time (%) = 0.00876784 (3.40986)
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Comm time (%) = 0.00138688 (0.539365)
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Outpt time (%) = 5.29289e-05 (0.0205843)
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Other time (%) = 0.00433493 (1.68588)
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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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#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
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#dump_modify 2 pad 4
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#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
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#dump_modify 3 pad 4
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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:445)
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reset_timestep 0
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run 3000
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Memory usage per processor = 2.88909 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 8056.2702 19786.12
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100 300 -8260.7953 0 -8225.0549 3176.1215 19817.501
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200 298.50746 -8257.8441 0 -8222.2815 1695.9804 19934.196
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300 296.80999 -8250.2343 0 -8214.8739 -338.79329 20058.878
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400 306.47135 -8245.2265 0 -8208.7151 9.7568356 20142.386
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500 298.68843 -8240.244 0 -8204.6599 722.21355 20168.894
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600 302.37622 -8230.4652 0 -8194.4417 4005.8413 20287.297
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700 300 -8222.0223 0 -8186.2819 6766.8121 20413.543
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800 303.21952 -8210.998 0 -8174.874 8149.6736 20518.069
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900 297.74338 -8197.2403 0 -8161.7687 10760.713 20642.656
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1000 300 -8180.7508 0 -8145.0104 14222.046 20768.465
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1100 305.89822 -8166.6544 0 -8130.2113 18071.408 20883.281
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1200 295.27459 -8152.0699 0 -8116.8924 21320.011 21009.09
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1300 300 -8141.732 0 -8105.9916 22791.087 21123.905
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1400 300 -8130.0647 0 -8094.3243 23517.708 21254.6
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1500 300 -8125.4387 0 -8089.6983 21994.275 21364.53
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1600 300 -8128.9533 0 -8093.2128 18321.801 21494.003
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1700 300 -8151.4563 0 -8115.7159 11507 21608.819
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1800 300 -8160.1502 0 -8124.4098 7544.7477 21732.185
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1900 309.29943 -8153.7122 0 -8116.8639 8406.6165 21866.544
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2000 307.15092 -8160.675 0 -8124.0826 5891.9485 21985.024
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2100 308.54207 -8156.5601 0 -8119.802 4915.0348 22103.504
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2200 300 -8157.4804 0 -8121.74 2411.006 22225.648
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2300 300 -8162.7297 0 -8126.9893 -128.06955 22342.907
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2400 300 -8166.1396 0 -8130.3991 -1504.3669 22467.494
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2500 300 -8169.094 0 -8133.3536 -119.92093 22587.196
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2600 304.76063 -8162.5898 0 -8126.2822 2245.7194 22722.776
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2700 308.04872 -8167.1208 0 -8130.4215 77.123843 22842.478
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2800 300 -8167.1381 0 -8131.3977 -2884.8582 22959.736
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2900 308.65071 -8164.1796 0 -8127.4086 -7535.1379 23084.324
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3000 302.42612 -8159.1684 0 -8123.139 -9971.2947 23197.918
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Loop time of 7.93757 on 1 procs for 3000 steps with 1912 atoms
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Pair time (%) = 7.27329 (91.6312)
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Neigh time (%) = 0.487146 (6.13721)
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Comm time (%) = 0.0455756 (0.574176)
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Outpt time (%) = 0.000595331 (0.00750017)
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Other time (%) = 0.130963 (1.64992)
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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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