LAMMPS (27 Mar 2011) # 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) 2 by 2 by 1 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 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 3.535534 2.5 INF INF delete_atoms region void Deleted 204 atoms, new total = 1708 # 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 timestep 0.001 run 100 Memory usage per processor = 2.26254 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346 25 221.73981 -7320.8381 0 -7287.0455 1130.0476 19599.582 50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062 75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777 100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395 Loop time of 0.108857 on 4 procs for 100 steps with 1708 atoms Pair time (%) = 0.0974257 (89.4988) Neigh time (%) = 0.00321561 (2.95398) Comm time (%) = 0.00554669 (5.09539) Outpt time (%) = 0.000126958 (0.116628) Other time (%) = 0.00254208 (2.33525) Nlocal: 427 ave 435 max 419 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 780.25 ave 792 max 769 min Histogram: 1 0 0 1 0 1 0 0 0 1 Neighs: 9878.75 ave 10203 max 9534 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 39515 Ave neighs/atom = 23.1352 Neighbor list builds = 5 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 thermo 100 thermo_modify temp new2d WARNING: Temperature for thermo pressure is not for group all reset_timestep 0 run 3000 Memory usage per processor = 2.26254 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 303.68338 -7300.0537 0 -7269.213 396.12256 19807.521 100 309.43345 -7305.7349 0 -7274.3103 -4898.9067 19876.383 200 292.09158 -7308.3924 0 -7278.7289 -9672.4555 19871.139 300 297.20209 -7303.4054 0 -7273.2229 -10458.509 20026.545 400 301.76624 -7298.9615 0 -7268.3155 -8311.9182 20057.341 500 296.6739 -7299.7346 0 -7269.6058 -6648.1941 20142.621 600 301.5451 -7294.6131 0 -7263.9896 -4525.1055 20268.839 700 297.72688 -7285.6963 0 -7255.4605 -1774.5536 20391.147 800 309.01491 -7279.9489 0 -7248.5668 -394.2912 20501.655 900 307.05599 -7273.2334 0 -7242.0502 8.1721666 20633.545 1000 299.45693 -7266.8728 0 -7236.4613 -2338.8876 20759.329 1100 300 -7259.9532 0 -7229.4865 -3092.0664 20875.344 1200 300 -7258.5089 0 -7228.0423 -5092.1152 20997.464 1300 300 -7261.2914 0 -7230.8248 -5743.4972 21124.47 1400 300 -7266.0446 0 -7235.578 -7828.4242 21233.157 1500 307.13101 -7271.165 0 -7239.9741 -11309.87 21360.162 1600 300 -7273.2378 0 -7242.7712 -13366.956 21484.725 1700 301.7588 -7270.2824 0 -7239.6372 -14195.725 21609.288 1800 300 -7271.2595 0 -7240.7929 -11929.424 21736.293 1900 307.50197 -7274.3144 0 -7243.0859 -14024.738 21852.308 2000 300 -7267.9904 0 -7237.5238 -19598.421 21965.88 2100 300.69536 -7264.7536 0 -7234.2163 -20295.562 22090.443 2200 301.08099 -7267.9694 0 -7237.393 -22833.972 22223.554 2300 291.66065 -7261.6554 0 -7232.0357 -23125.705 22343.232 2400 298.88457 -7257.9563 0 -7227.603 -25049.249 22470.237 2500 304.37073 -7253.7601 0 -7222.8496 -25545.14 22589.915 2600 300 -7246.4222 0 -7215.9556 -25051.428 22710.815 2700 300 -7243.8917 0 -7213.4251 -28923.111 22826.829 2800 300 -7239.3939 0 -7208.9273 -28323.168 22958.719 2900 304.87485 -7235.3221 0 -7204.3604 -26726.42 23072.291 3000 300 -7233.1367 0 -7202.6701 -27373.287 23200.518 Loop time of 3.40379 on 4 procs for 3000 steps with 1708 atoms Pair time (%) = 2.92736 (86.0029) Neigh time (%) = 0.133528 (3.92291) Comm time (%) = 0.187747 (5.51583) Outpt time (%) = 0.0808322 (2.37477) Other time (%) = 0.0743239 (2.18356) Nlocal: 427 ave 441 max 411 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 777.25 ave 826 max 727 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 9559.25 ave 10062 max 9128 min Histogram: 1 0 0 0 2 0 0 0 0 1 Total # of neighbors = 38237 Ave neighs/atom = 22.387 Neighbor list builds = 210 Dangerous builds = 0