forked from lijiext/lammps
170 lines
6.4 KiB
Groff
170 lines
6.4 KiB
Groff
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LAMMPS (1 Feb 2014)
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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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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:439)
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timestep 0.001
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run 100
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Memory usage per processor = 2.26255 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 0.0608495 on 4 procs for 100 steps with 1708 atoms
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Pair time (%) = 0.0528613 (86.8723)
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Neigh time (%) = 0.00192648 (3.16598)
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Comm time (%) = 0.00410181 (6.74092)
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Outpt time (%) = 0.000108302 (0.177983)
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Other time (%) = 0.00185156 (3.04285)
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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:439)
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reset_timestep 0
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run 3000
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Memory usage per processor = 2.26255 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 299.05825 -7301.0026 0 -7270.6316 -2766.8643 19799.958
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100 301.19116 -7308.1272 0 -7277.5397 -8905.8025 19851.046
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200 296.34396 -7306.2167 0 -7276.1214 -9976.4707 19977.676
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300 301.10727 -7303.6912 0 -7273.1122 -9863.5572 20024.08
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400 303.06413 -7299.743 0 -7268.9652 -7947.839 20095.051
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500 298.67442 -7297.287 0 -7266.955 -5764.8779 20168.374
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600 296.13094 -7292.6877 0 -7262.614 -1786.0615 20265.23
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700 305.86337 -7287.378 0 -7256.3159 -1049.7285 20413.77
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800 297.25967 -7280.2104 0 -7250.0221 -1484.4549 20516.847
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900 305.16151 -7272.5608 0 -7241.57 -808.36942 20629.22
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1000 303.28807 -7264.3771 0 -7233.5765 -2139.5907 20763.579
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1100 297.67659 -7258.2851 0 -7228.0544 -770.05741 20890.609
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1200 309.60751 -7254.7626 0 -7223.3203 819.60099 20995.654
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1300 300 -7251.8704 0 -7221.4038 -1919.6357 21121.462
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1400 300 -7258.7732 0 -7228.3066 -5164.6854 21253.378
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1500 304.51839 -7269.5164 0 -7238.5909 -8462.6306 21376.744
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1600 302.30135 -7270.4656 0 -7239.7653 -10283.715 21489.117
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1700 300 -7273.6082 0 -7243.1416 -11338.311 21616.147
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1800 306.59272 -7269.4364 0 -7238.3003 -14218.514 21740.735
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1900 306.24897 -7271.6064 0 -7240.5052 -19238.112 21854.329
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2000 302.17783 -7267.1183 0 -7236.4305 -20204.467 21975.252
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2100 308.30693 -7268.4528 0 -7237.1425 -25338.75 22097.397
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2200 306.39487 -7266.6795 0 -7235.5635 -27066.965 22230.534
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2300 300 -7262.1576 0 -7231.691 -24009.895 22351.457
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2400 300 -7261.5352 0 -7231.0686 -20454.104 22478.487
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2500 300.08812 -7260.6902 0 -7230.2146 -15315.132 22587.196
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2600 296.32147 -7257.4049 0 -7227.3118 -13410.947 22722.776
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2700 300 -7256.5862 0 -7226.1196 -15961.676 22830.263
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2800 298.83111 -7256.171 0 -7225.8231 -20667.094 22960.958
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2900 291.53879 -7248.9903 0 -7219.3829 -23968.563 23081.881
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3000 293.96302 -7243.6435 0 -7213.79 -25021.209 23200.361
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Loop time of 1.76354 on 4 procs for 3000 steps with 1708 atoms
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Pair time (%) = 1.51321 (85.8057)
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Neigh time (%) = 0.0997625 (5.65696)
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Comm time (%) = 0.100933 (5.72334)
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Outpt time (%) = 0.000777066 (0.044063)
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Other time (%) = 0.048848 (2.76989)
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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 ave 843 max 722 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Neighs: 9576.75 ave 10183 max 9094 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Total # of neighbors = 38307
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Ave neighs/atom = 22.428
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Neighbor list builds = 215
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Dangerous builds = 0
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