forked from lijiext/lammps
163 lines
6.2 KiB
Groff
163 lines
6.2 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 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:442)
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timestep 0.001
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run 100
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Memory usage per processor = 2.35723 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 -9604.6063 19539.346
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25 222.66197 -7321.4403 0 -7287.5071 562.50939 19539.346
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50 300 -7292.2273 0 -7246.508 7558.4629 19680.84
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75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503
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100 300 -7297.4174 0 -7251.698 1627.881 19767.928
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Loop time of 0.208741 on 1 procs for 100 steps with 1708 atoms
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Pair time (%) = 0.195505 (93.659)
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Neigh time (%) = 0.00704098 (3.37307)
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Comm time (%) = 0.00166225 (0.796324)
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Outpt time (%) = 5.8651e-05 (0.0280975)
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Other time (%) = 0.0044744 (2.14352)
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Nlocal: 1708 ave 1708 max 1708 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1898 ave 1898 max 1898 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 39444 ave 39444 max 39444 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 39444
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Ave neighs/atom = 23.0937
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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 = 2.35723 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 296.81549 -7297.4174 0 -7267.2741 786.10955 19771.704
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100 290.32156 -7309.73 0 -7280.2463 -5963.004 19831.09
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200 290.76236 -7306.4805 0 -7276.952 -7421.6375 19919.327
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300 293.25821 -7304.1086 0 -7274.3267 -11013.42 20035.976
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400 293.84766 -7299.0985 0 -7269.2567 -7886.1633 20097.992
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500 291.74499 -7299.9751 0 -7270.3468 -5636.1333 20137.736
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600 303.46664 -7291.5162 0 -7260.6975 -1010.2257 20269.626
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700 300 -7287.9569 0 -7257.4903 -2205.2748 20391.564
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800 300 -7280.4222 0 -7249.9555 -2876.2467 20512.915
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900 292.92463 -7272.7361 0 -7242.9881 -1776.974 20633.545
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1000 307.93499 -7265.1866 0 -7233.9141 -1238.6225 20750.781
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1100 300.17079 -7260.1229 0 -7229.6389 -1843.002 20881.45
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1200 302.06128 -7255.9277 0 -7225.2517 -1889.3058 21004.792
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1300 300 -7259.2664 0 -7228.7998 -3186.0907 21111.036
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1400 300 -7265.444 0 -7234.9774 -6109.5646 21244.148
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1500 308.79162 -7271.0073 0 -7239.6478 -6107.0978 21361.383
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1600 300 -7275.2324 0 -7244.7658 -8519.8045 21492.052
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1700 309.22602 -7278.5756 0 -7247.172 -13752.852 21610.509
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1800 300 -7284.3068 0 -7253.8402 -14337.648 21720.418
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1900 299.75827 -7283.413 0 -7252.9709 -14463.157 21846.202
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2000 297.70312 -7274.9007 0 -7244.6674 -20480.857 21978.092
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2100 304.09482 -7269.8328 0 -7238.9503 -19791.258 22092.885
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2200 299.66443 -7269.2566 0 -7238.8241 -16602.972 22216.227
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2300 299.27231 -7268.2781 0 -7237.8853 -15847.311 22337.126
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2400 300.69324 -7259.5316 0 -7228.9946 -14598.831 22462.91
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2500 297.44581 -7258.0006 0 -7227.7934 -17846.994 22581.367
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2600 300 -7253.3731 0 -7222.9065 -18557.919 22710.815
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2700 305.12651 -7253.1648 0 -7222.1775 -20331.834 22824.387
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2800 294.14063 -7249.1464 0 -7219.2748 -17541.566 22952.613
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2900 307.30441 -7249.4895 0 -7218.281 -17450.515 23071.07
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3000 304.44871 -7244.9559 0 -7214.0374 -15842.46 23199.297
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Loop time of 6.44215 on 1 procs for 3000 steps with 1708 atoms
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Pair time (%) = 5.84485 (90.7281)
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Neigh time (%) = 0.366316 (5.68623)
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Comm time (%) = 0.0535274 (0.830892)
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Outpt time (%) = 0.04369 (0.678189)
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Other time (%) = 0.133776 (2.07657)
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Nlocal: 1708 ave 1708 max 1708 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1879 ave 1879 max 1879 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 38632 ave 38632 max 38632 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 38632
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Ave neighs/atom = 22.6183
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Neighbor list builds = 209
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Dangerous builds = 0
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