forked from lijiext/lammps
192 lines
7.6 KiB
Groff
192 lines
7.6 KiB
Groff
LAMMPS (5 Oct 2016)
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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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Reading potential file Ni_u3.eam with DATE: 2007-06-11
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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:474)
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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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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.1
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ghost atom cutoff = 5.1
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binsize = 2.55 -> bins = 23 14 4
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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 0.259133 on 1 procs for 100 steps with 1912 atoms
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Performance: 33.342 ns/day, 0.720 hours/ns, 385.902 timesteps/s
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99.9% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.2446 | 0.2446 | 0.2446 | 0.0 | 94.39
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Neigh | 0.0086329 | 0.0086329 | 0.0086329 | 0.0 | 3.33
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Comm | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.55
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Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.02
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Modify | 0.0033374 | 0.0033374 | 0.0033374 | 0.0 | 1.29
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Other | | 0.001081 | | | 0.42
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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:474)
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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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0 298.42546 -8245.8191 0 -8210.2533 8056.2702 19786.12
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100 300 -8260.779 0 -8225.0257 3180.8817 19817.51
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200 298.49477 -8257.8274 0 -8222.2534 1700.0333 19934.216
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300 296.80877 -8250.217 0 -8214.8439 -335.0728 20058.906
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400 306.4648 -8245.2088 0 -8208.6849 12.980341 20142.437
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500 298.68513 -8240.2265 0 -8204.6298 724.74628 20168.921
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600 302.36747 -8230.4475 0 -8194.412 4008.1803 20287.313
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700 300 -8222.0049 0 -8186.2515 6769.0085 20413.548
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800 303.21455 -8210.9809 0 -8174.8444 8151.2853 20518.069
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900 297.73976 -8197.2227 0 -8161.7387 10762.493 20642.656
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1000 300 -8180.7322 0 -8144.9788 14223.501 20768.465
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1100 305.90212 -8166.6385 0 -8130.1817 18071.031 20883.281
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1200 295.28708 -8152.0566 0 -8116.865 21319.983 21009.09
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1300 300 -8141.735 0 -8105.9817 22789.953 21123.905
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1400 300 -8130.0945 0 -8094.3412 23506.161 21254.6
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1500 300 -8125.491 0 -8089.7376 21984.112 21364.53
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1600 300 -8129.0114 0 -8093.2581 18298.088 21494.003
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1700 300 -8151.5114 0 -8115.758 11476.041 21608.819
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1800 300 -8160.1734 0 -8124.42 7531.8995 21732.185
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1900 309.49207 -8153.8281 0 -8116.9435 8365.4734 21865.322
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2000 300 -8160.422 0 -8124.6687 5899.5578 21983.802
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2100 308.20427 -8156.5089 0 -8119.7778 4890.4919 22102.282
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2200 300 -8157.3295 0 -8121.5761 2430.2444 22223.205
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2300 300 -8162.8531 0 -8127.0998 -196.01631 22340.464
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2400 309.85806 -8165.8024 0 -8128.8741 -1402.5251 22463.83
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2500 300 -8168.8805 0 -8133.1271 -60.525408 22599.41
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2600 300 -8161.8771 0 -8126.1237 2356.1773 22720.333
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2700 300 -8165.9618 0 -8130.2084 239.23169 22841.256
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2800 306.61457 -8165.9986 0 -8129.457 -2360.5296 22954.851
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2900 305.42952 -8161.9351 0 -8125.5347 -6928.3135 23081.881
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3000 292.3109 -8156.8668 0 -8122.0298 -9481.3532 23197.918
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Loop time of 7.96699 on 1 procs for 3000 steps with 1912 atoms
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Performance: 32.534 ns/day, 0.738 hours/ns, 376.554 timesteps/s
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99.9% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 7.3036 | 7.3036 | 7.3036 | 0.0 | 91.67
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Neigh | 0.48164 | 0.48164 | 0.48164 | 0.0 | 6.05
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Comm | 0.045735 | 0.045735 | 0.045735 | 0.0 | 0.57
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Output | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.01
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Modify | 0.10228 | 0.10228 | 0.10228 | 0.0 | 1.28
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Other | | 0.03312 | | | 0.42
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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: 2095 ave 2095 max 2095 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 45027 ave 45027 max 45027 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 45027
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Ave neighs/atom = 23.5497
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Neighbor list builds = 222
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Dangerous builds = 0
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Total wall time: 0:00:08
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