forked from lijiext/lammps
193 lines
7.7 KiB
Groff
193 lines
7.7 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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2 by 2 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 3.535534 2.5 INF INF
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delete_atoms region void
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Deleted 204 atoms, new total = 1708
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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 = 2.7752 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02
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25 220.57465 -7320.4003 0 -7286.7852 832.69858 19547.02
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50 300 -7292.1121 0 -7246.3928 7101.9213 19686.075
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75 295.2793 -7286.9013 0 -7241.9014 5282.1114 19746.39
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100 300 -7301.0026 0 -7255.2833 -1939.7714 19790.975
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Loop time of 0.0665765 on 4 procs for 100 steps with 1708 atoms
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Performance: 129.776 ns/day, 0.185 hours/ns, 1502.032 timesteps/s
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98.7% CPU use with 4 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 | 0.056678 | 0.05843 | 0.061234 | 0.7 | 87.76
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Neigh | 0.001873 | 0.0019386 | 0.0019932 | 0.1 | 2.91
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Comm | 0.0016048 | 0.0044546 | 0.0062997 | 2.6 | 6.69
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Output | 8.2016e-05 | 8.6188e-05 | 9.6321e-05 | 0.1 | 0.13
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Modify | 0.0008502 | 0.00086212 | 0.00087571 | 0.0 | 1.29
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Other | | 0.0008054 | | | 1.21
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Nlocal: 427 ave 437 max 419 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Nghost: 780 ave 788 max 774 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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Neighs: 9859.75 ave 10248 max 9544 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Total # of neighbors = 39439
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Ave neighs/atom = 23.0907
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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.void
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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 = 2.7752 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 298.93143 -7301.0026 0 -7270.6316 -2766.8643 19799.958
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100 301.13545 -7308.1131 0 -7277.5182 -8902.3332 19851.054
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200 296.29577 -7306.2042 0 -7276.101 -9974.9354 19977.713
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300 301.05914 -7303.6788 0 -7273.0916 -9862.4944 20024.1
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400 303.0153 -7299.731 0 -7268.9451 -7947.0168 20095.075
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500 298.65447 -7297.2717 0 -7266.9288 -5763.5283 20168.398
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600 296.11526 -7292.6719 0 -7262.5871 -1784.5157 20265.23
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700 305.84406 -7287.3611 0 -7256.2878 -1047.7333 20413.775
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800 297.24737 -7280.1938 0 -7249.9939 -1482.5729 20516.847
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900 305.15166 -7272.5442 0 -7241.5412 -806.41836 20629.22
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1000 303.27519 -7264.3603 0 -7233.548 -2138.7382 20763.579
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1100 297.64923 -7258.2644 0 -7228.0237 -768.39318 20890.609
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1200 309.57038 -7254.7251 0 -7223.2732 826.2357 20995.654
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1300 300 -7251.8391 0 -7221.3595 -1913.381 21121.462
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1400 300 -7258.6892 0 -7228.2096 -5149.1767 21253.378
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1500 304.55119 -7269.4714 0 -7238.5294 -8459.0382 21376.744
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1600 302.21492 -7270.4103 0 -7239.7057 -10281.182 21489.117
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1700 300 -7273.5589 0 -7243.0794 -11327.559 21616.147
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1800 306.43021 -7269.3385 0 -7238.2057 -14197.412 21741.956
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1900 306.23041 -7271.5332 0 -7240.4207 -19223.302 21854.329
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2000 302.23263 -7267.091 0 -7236.3847 -20191.798 21975.252
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2100 308.71627 -7268.4269 0 -7237.0618 -25282.39 22097.397
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2200 306.77342 -7266.6664 0 -7235.4987 -27060.48 22230.534
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2300 300 -7262.0978 0 -7231.6182 -24060.909 22351.457
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2400 300 -7261.4125 0 -7230.9329 -20517.199 22462.608
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2500 300.21813 -7260.6381 0 -7230.1364 -15407.463 22589.639
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2600 296.24006 -7257.2142 0 -7227.1167 -13436.36 22711.783
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2700 300 -7256.4647 0 -7225.9852 -15922.92 22830.263
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2800 298.94765 -7255.6331 0 -7225.2605 -20555.015 22959.736
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2900 294.98551 -7249.0201 0 -7219.05 -23986.374 23079.438
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3000 291.21483 -7244.1837 0 -7214.5967 -25356.925 23197.918
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Loop time of 1.88696 on 4 procs for 3000 steps with 1708 atoms
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Performance: 137.364 ns/day, 0.175 hours/ns, 1589.856 timesteps/s
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99.8% CPU use with 4 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 | 1.608 | 1.6534 | 1.6897 | 2.3 | 87.62
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Neigh | 0.099209 | 0.10261 | 0.10744 | 0.9 | 5.44
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Comm | 0.044314 | 0.086752 | 0.13601 | 11.1 | 4.60
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Output | 0.00059652 | 0.00062531 | 0.00070548 | 0.2 | 0.03
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Modify | 0.024703 | 0.025439 | 0.026699 | 0.5 | 1.35
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Other | | 0.01814 | | | 0.96
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Nlocal: 427 ave 450 max 403 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Nghost: 785.25 ave 844 max 723 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Neighs: 9581.25 ave 10185 max 9102 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Total # of neighbors = 38325
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Ave neighs/atom = 22.4385
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Neighbor list builds = 215
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Dangerous builds = 0
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Total wall time: 0:00:01
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