forked from lijiext/lammps
200 lines
8.0 KiB
Groff
200 lines
8.0 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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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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Time spent = 0.000714779 secs
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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 (src/thermo.cpp:488)
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timestep 0.001
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run 100
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Neighbor list info ...
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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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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eam, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.469 | 3.469 | 3.469 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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25 222.66197 -7321.4403 0 -7287.5071 562.28854 19547.02
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50 300 -7292.2273 0 -7246.508 7555.5059 19688.542
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75 292.67603 -7286.2016 0 -7241.5984 6825.409 19746.217
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100 300 -7297.4174 0 -7251.698 1627.2455 19775.648
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Loop time of 0.248797 on 1 procs for 100 steps with 1708 atoms
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Performance: 34.727 ns/day, 0.691 hours/ns, 401.933 timesteps/s
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99.8% CPU use with 1 MPI tasks x 1 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 | 0.2343 | 0.2343 | 0.2343 | 0.0 | 94.17
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Neigh | 0.0084395 | 0.0084395 | 0.0084395 | 0.0 | 3.39
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Comm | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 0.67
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Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04
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Modify | 0.0030863 | 0.0030863 | 0.0030863 | 0.0 | 1.24
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Other | | 0.001193 | | | 0.48
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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.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 (src/thermo.cpp:488)
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reset_timestep 0
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run 3000
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Per MPI rank memory allocation (min/avg/max) = 3.469 | 3.469 | 3.469 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 296.68961 -7297.4174 0 -7267.2741 785.80272 19779.424
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100 290.29095 -7309.7136 0 -7280.2205 -5956.8739 19838.833
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200 290.7321 -7306.4656 0 -7276.9277 -7416.8075 19927.094
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300 293.23139 -7304.0943 0 -7274.3024 -11007.913 20043.774
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400 293.81383 -7299.0837 0 -7269.2327 -7881.9544 20105.809
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500 291.74006 -7299.9579 0 -7270.3176 -5632.3029 20145.528
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600 303.46178 -7291.4986 0 -7260.6673 -1007.7166 20277.444
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700 300 -7287.94 0 -7257.4605 -2202.5895 20399.422
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800 300 -7280.4057 0 -7249.9261 -2873.4512 20520.809
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900 292.91304 -7272.7185 0 -7242.959 -1775.2103 20641.435
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1000 307.95389 -7265.1734 0 -7233.8857 -1238.3887 20758.693
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1100 300.18687 -7260.1143 0 -7229.6158 -1847.3847 20889.388
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1200 302.0476 -7255.9161 0 -7225.2285 -1891.5186 21012.754
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1300 300 -7259.2628 0 -7228.7833 -3188.9692 21119.02
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1400 300 -7265.4307 0 -7234.9511 -6111.2082 21252.157
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1500 308.76375 -7271.0052 0 -7239.6352 -6108.8951 21369.416
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1600 300 -7275.2316 0 -7244.7521 -8524.4552 21500.11
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1700 309.2379 -7278.5657 0 -7247.1476 -13756.27 21618.59
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1800 300 -7284.3098 0 -7253.8303 -14336.393 21728.52
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1900 299.68683 -7283.3891 0 -7252.9413 -14440.43 21854.329
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2000 297.67313 -7274.874 0 -7244.6309 -20446.625 21986.245
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2100 304.15363 -7269.8329 0 -7238.9314 -19764.677 22101.061
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2200 299.81061 -7269.2652 0 -7238.8049 -16585.297 22224.427
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2300 299.34921 -7268.2843 0 -7237.8709 -15838.717 22345.35
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2400 300.9448 -7259.5402 0 -7228.9646 -14597.506 22471.159
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2500 297.43667 -7257.9882 0 -7227.7691 -17830.252 22589.639
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2600 300 -7253.3202 0 -7222.8407 -18528.376 22717.89
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2700 304.89923 -7253.0865 0 -7222.1092 -20198.406 22831.485
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2800 293.40764 -7248.9658 0 -7219.156 -17298.989 22959.736
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2900 306.87934 -7249.3942 0 -7218.2158 -17152.689 23078.216
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3000 308.14535 -7244.6151 0 -7213.308 -15383.029 23210.132
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Loop time of 7.37965 on 1 procs for 3000 steps with 1708 atoms
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Performance: 35.124 ns/day, 0.683 hours/ns, 406.523 timesteps/s
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99.8% CPU use with 1 MPI tasks x 1 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 | 6.7514 | 6.7514 | 6.7514 | 0.0 | 91.49
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Neigh | 0.45084 | 0.45084 | 0.45084 | 0.0 | 6.11
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Comm | 0.053905 | 0.053905 | 0.053905 | 0.0 | 0.73
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Output | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.01
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Modify | 0.090654 | 0.090654 | 0.090654 | 0.0 | 1.23
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Other | | 0.032 | | | 0.43
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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: 1875 ave 1875 max 1875 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 38660 ave 38660 max 38660 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 38660
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Ave neighs/atom = 22.6347
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Neighbor list builds = 209
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Dangerous builds = 0
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Total wall time: 0:00:07
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