LAMMPS (1 Oct 2006) # 3d metal shear simulation units metal boundary s s p atom_style atomic lattice fcc 3.52 region box block 0 16.0 0 10.0 0 2.828427 create_box 3 box Created box = (0 0 0) to (56.32 35.2 9.95606) 2 by 2 by 1 processor grid orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 create_atoms 1 Created 1912 atoms pair_style eam pair_coeff * * niu3.eam neighbor 0.3 bin neigh_modify delay 5 region lower block INF INF INF 1.4 INF INF region upper block INF INF 8.6 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 lower atom 2 264 settings made set upper atom 3 264 settings made # void region void cylinder z 8 5 2.5 INF INF delete_atoms region void Deleted 204 atoms, new total = 1708 # temp controllers temperature new3d mobile full temperature new2d mobile 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 timestep 0.001 run 100 Memory usage per processor = 1.67464 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -7358.6159 0 -7312.8984 -9603.6477 19539.346 25 221.74248 -7320.8414 0 -7287.0497 1128.9116 19599.578 50 300 -7293.1781 0 -7247.4606 8050.8209 19662.054 75 293.25457 -7287.1715 0 -7242.482 7427.7697 19732.766 100 300 -7300.054 0 -7254.3365 1198.8155 19807.388 Loop time of 0.178373 on 4 procs for 100 steps with 1708 atoms Pair time (%) = 0.147011 (82.4179) Neigh time (%) = 0.00538623 (3.01965) Comm time (%) = 0.0185187 (10.382) Outpt time (%) = 0.000659287 (0.369611) Other time (%) = 0.00679743 (3.8108) 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 10 dump.shear thermo 100 thermo_modify temp new2d reset_timestep 0 run 3000 Memory usage per processor = 1.69123 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 303.6848 -7300.054 0 -7269.2144 396.60777 19807.514 100 306.67967 -7308.1308 0 -7276.9871 -5243.0172 19880.2 200 300 -7311.1514 0 -7280.686 -9605.7539 19886.803 300 294.96872 -7306.3327 0 -7276.3782 -10520.452 20001.558 400 299.02699 -7301.2595 0 -7270.8929 -7900.8177 20054.29 500 303.7645 -7300.5234 0 -7269.6757 -6471.8824 20147.506 600 307.21531 -7295.4331 0 -7264.235 -4590.3963 20259.857 700 306.22567 -7286.1068 0 -7255.0091 -1875.6399 20394.189 800 308.41851 -7280.8206 0 -7249.5003 -648.51488 20511.425 900 308.81304 -7274.5973 0 -7243.2369 -422.10864 20631.103 1000 293.20428 -7267.7783 0 -7238.003 -3459.2985 20745.896 1100 307.19333 -7261.032 0 -7229.8362 -4059.2658 20882.671 1200 300 -7255.0675 0 -7224.6021 -4495.7756 20998.686 1300 300 -7259.4244 0 -7228.959 -5500.7167 21109.815 1400 300 -7266.3342 0 -7235.8688 -6996.9268 21249.033 1500 309.14664 -7276.5521 0 -7245.1579 -9854.0088 21365.047 1600 306.72473 -7276.827 0 -7245.6787 -11618.775 21489.61 1700 304.2066 -7275.7234 0 -7244.8308 -13977.049 21603.182 1800 300 -7275.8145 0 -7245.3491 -16910.13 21731.408 1900 292.59665 -7280.2143 0 -7250.5007 -20332.035 21858.414 2000 300.50593 -7275.6944 0 -7245.1776 -21045.085 21969.543 2100 293.80834 -7272.8027 0 -7242.966 -20752.104 22101.433 2200 300 -7272.9169 0 -7242.4515 -18905.895 22222.333 2300 292.33116 -7272.1269 0 -7242.4403 -18279.22 22339.568 2400 308.8105 -7269.1775 0 -7237.8174 -13554.606 22458.025 2500 307.8757 -7270.3785 0 -7239.1133 -13783.192 22581.367 2600 300 -7273.1821 0 -7242.7167 -13842.925 22708.372 2700 295.48445 -7269.0293 0 -7239.0225 -14868.543 22834.156 2800 302.07467 -7264.7268 0 -7234.0507 -13561.346 22948.95 2900 304.03422 -7260.7326 0 -7229.8575 -11126.104 23068.628 3000 300 -7264.6327 0 -7234.1673 -12265.417 23193.191 Loop time of 6.74849 on 4 procs for 3000 steps with 1708 atoms Pair time (%) = 4.44794 (65.9102) Neigh time (%) = 0.228236 (3.38204) Comm time (%) = 0.691189 (10.2421) Outpt time (%) = 0.861094 (12.7598) Other time (%) = 0.520027 (7.70582) Nlocal: 427 ave 440 max 419 min Histogram: 1 0 2 0 0 0 0 0 0 1 Nghost: 782.25 ave 832 max 731 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 9691.75 ave 10205 max 9345 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 38767 Ave neighs/atom = 22.6973 Neighbor list builds = 210 Dangerous builds = 0