LAMMPS (5 Oct 2016) # 3d metal shear simulation units metal boundary s s p atom_style atomic lattice fcc 3.52 Lattice spacing in x,y,z = 3.52 3.52 3.52 region box block 0 16.0 0 10.0 0 2.828427 create_box 3 box Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) 1 by 1 by 1 MPI processor grid lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 Lattice spacing in x,y,z = 3.52 4.97803 4.97803 create_atoms 1 box Created 1912 atoms pair_style eam pair_coeff * * Ni_u3.eam Reading potential file Ni_u3.eam with DATE: 2007-06-11 neighbor 0.3 bin neigh_modify delay 5 region lower block INF INF INF 0.9 INF INF region upper block INF INF 6.1 INF INF INF group lower region lower 264 atoms in group lower group upper region upper 264 atoms in group upper group boundary union lower upper 528 atoms in group boundary group mobile subtract all boundary 1384 atoms in group mobile set group lower type 2 264 settings made for type set group upper type 3 264 settings made for type # void #region void cylinder z 8 5 2.5 INF INF #delete_atoms region void # temp controllers compute new3d mobile temp compute new2d mobile temp/partial 0 1 1 # equilibrate velocity mobile create 300.0 5812775 temp new3d fix 1 all nve fix 2 boundary setforce 0.0 0.0 0.0 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) timestep 0.001 run 100 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55 -> bins = 23 14 4 Memory usage per processor = 2.88718 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02 25 220.34459 -8272.5701 0 -8233.1798 5168.6655 19547.02 50 300 -8237.7876 0 -8184.1576 13741.264 19686.493 75 292.67269 -8229.8093 0 -8177.4891 14319.387 19744.946 100 300 -8245.8191 0 -8192.189 9034.8776 19778.592 Loop time of 0.259133 on 1 procs for 100 steps with 1912 atoms Performance: 33.342 ns/day, 0.720 hours/ns, 385.902 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2446 | 0.2446 | 0.2446 | 0.0 | 94.39 Neigh | 0.0086329 | 0.0086329 | 0.0086329 | 0.0 | 3.33 Comm | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.55 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.02 Modify | 0.0033374 | 0.0033374 | 0.0033374 | 0.0 | 1.29 Other | | 0.001081 | | | 0.42 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2122 ave 2122 max 2122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45975 ave 45975 max 45975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45975 Ave neighs/atom = 24.0455 Neighbor list builds = 4 Dangerous builds = 0 # shear velocity upper set 1.0 0 0 velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes unfix 3 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new2d #dump 1 all atom 100 dump.shear #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 #dump_modify 2 pad 4 #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 #dump_modify 3 pad 4 thermo 100 thermo_modify temp new2d WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) reset_timestep 0 run 3000 Memory usage per processor = 2.88909 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 298.42546 -8245.8191 0 -8210.2533 8056.2702 19786.12 100 300 -8260.779 0 -8225.0257 3180.8817 19817.51 200 298.49477 -8257.8274 0 -8222.2534 1700.0333 19934.216 300 296.80877 -8250.217 0 -8214.8439 -335.0728 20058.906 400 306.4648 -8245.2088 0 -8208.6849 12.980341 20142.437 500 298.68513 -8240.2265 0 -8204.6298 724.74628 20168.921 600 302.36747 -8230.4475 0 -8194.412 4008.1803 20287.313 700 300 -8222.0049 0 -8186.2515 6769.0085 20413.548 800 303.21455 -8210.9809 0 -8174.8444 8151.2853 20518.069 900 297.73976 -8197.2227 0 -8161.7387 10762.493 20642.656 1000 300 -8180.7322 0 -8144.9788 14223.501 20768.465 1100 305.90212 -8166.6385 0 -8130.1817 18071.031 20883.281 1200 295.28708 -8152.0566 0 -8116.865 21319.983 21009.09 1300 300 -8141.735 0 -8105.9817 22789.953 21123.905 1400 300 -8130.0945 0 -8094.3412 23506.161 21254.6 1500 300 -8125.491 0 -8089.7376 21984.112 21364.53 1600 300 -8129.0114 0 -8093.2581 18298.088 21494.003 1700 300 -8151.5114 0 -8115.758 11476.041 21608.819 1800 300 -8160.1734 0 -8124.42 7531.8995 21732.185 1900 309.49207 -8153.8281 0 -8116.9435 8365.4734 21865.322 2000 300 -8160.422 0 -8124.6687 5899.5578 21983.802 2100 308.20427 -8156.5089 0 -8119.7778 4890.4919 22102.282 2200 300 -8157.3295 0 -8121.5761 2430.2444 22223.205 2300 300 -8162.8531 0 -8127.0998 -196.01631 22340.464 2400 309.85806 -8165.8024 0 -8128.8741 -1402.5251 22463.83 2500 300 -8168.8805 0 -8133.1271 -60.525408 22599.41 2600 300 -8161.8771 0 -8126.1237 2356.1773 22720.333 2700 300 -8165.9618 0 -8130.2084 239.23169 22841.256 2800 306.61457 -8165.9986 0 -8129.457 -2360.5296 22954.851 2900 305.42952 -8161.9351 0 -8125.5347 -6928.3135 23081.881 3000 292.3109 -8156.8668 0 -8122.0298 -9481.3532 23197.918 Loop time of 7.96699 on 1 procs for 3000 steps with 1912 atoms Performance: 32.534 ns/day, 0.738 hours/ns, 376.554 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3036 | 7.3036 | 7.3036 | 0.0 | 91.67 Neigh | 0.48164 | 0.48164 | 0.48164 | 0.0 | 6.05 Comm | 0.045735 | 0.045735 | 0.045735 | 0.0 | 0.57 Output | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.01 Modify | 0.10228 | 0.10228 | 0.10228 | 0.0 | 1.28 Other | | 0.03312 | | | 0.42 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2095 ave 2095 max 2095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45027 ave 45027 max 45027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45027 Ave neighs/atom = 23.5497 Neighbor list builds = 222 Dangerous builds = 0 Total wall time: 0:00:08