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 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 (../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 = 2.86988 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02 25 222.66197 -7321.4403 0 -7287.5071 562.28854 19547.02 50 300 -7292.2273 0 -7246.508 7555.5059 19688.542 75 292.67603 -7286.2016 0 -7241.5984 6825.409 19746.217 100 300 -7297.4174 0 -7251.698 1627.2455 19775.648 Loop time of 0.228115 on 1 procs for 100 steps with 1708 atoms Performance: 37.876 ns/day, 0.634 hours/ns, 438.375 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 | 0.21523 | 0.21523 | 0.21523 | 0.0 | 94.35 Neigh | 0.0075827 | 0.0075827 | 0.0075827 | 0.0 | 3.32 Comm | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.55 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.0030229 | 0.0030229 | 0.0030229 | 0.0 | 1.33 Other | | 0.0009584 | | | 0.42 Nlocal: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1898 ave 1898 max 1898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39444 ave 39444 max 39444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39444 Ave neighs/atom = 23.0937 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.void #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 = 2.86988 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 296.68961 -7297.4174 0 -7267.2741 785.80272 19779.424 100 290.29095 -7309.7136 0 -7280.2205 -5956.8739 19838.833 200 290.7321 -7306.4656 0 -7276.9277 -7416.8075 19927.094 300 293.23139 -7304.0943 0 -7274.3024 -11007.913 20043.774 400 293.81383 -7299.0837 0 -7269.2327 -7881.9544 20105.809 500 291.74006 -7299.9579 0 -7270.3176 -5632.3029 20145.528 600 303.46178 -7291.4986 0 -7260.6673 -1007.7166 20277.444 700 300 -7287.94 0 -7257.4605 -2202.5895 20399.422 800 300 -7280.4057 0 -7249.9261 -2873.4512 20520.809 900 292.91304 -7272.7185 0 -7242.959 -1775.2103 20641.435 1000 307.95389 -7265.1734 0 -7233.8857 -1238.3887 20758.693 1100 300.18687 -7260.1143 0 -7229.6158 -1847.3847 20889.388 1200 302.0476 -7255.9161 0 -7225.2285 -1891.5186 21012.754 1300 300 -7259.2628 0 -7228.7833 -3188.9692 21119.02 1400 300 -7265.4307 0 -7234.9511 -6111.2082 21252.157 1500 308.76375 -7271.0052 0 -7239.6352 -6108.8951 21369.416 1600 300 -7275.2316 0 -7244.7521 -8524.4552 21500.11 1700 309.2379 -7278.5657 0 -7247.1476 -13756.27 21618.59 1800 300 -7284.3098 0 -7253.8303 -14336.393 21728.52 1900 299.68683 -7283.3891 0 -7252.9413 -14440.43 21854.329 2000 297.67313 -7274.874 0 -7244.6309 -20446.625 21986.245 2100 304.15363 -7269.8329 0 -7238.9314 -19764.677 22101.061 2200 299.81061 -7269.2652 0 -7238.8049 -16585.297 22224.427 2300 299.34921 -7268.2843 0 -7237.8709 -15838.717 22345.35 2400 300.9448 -7259.5402 0 -7228.9646 -14597.506 22471.159 2500 297.43667 -7257.9882 0 -7227.7691 -17830.252 22589.639 2600 300 -7253.3202 0 -7222.8407 -18528.376 22717.89 2700 304.89923 -7253.0865 0 -7222.1092 -20198.406 22831.485 2800 293.40764 -7248.9658 0 -7219.156 -17298.989 22959.736 2900 306.87934 -7249.3942 0 -7218.2158 -17152.689 23078.216 3000 308.14535 -7244.6151 0 -7213.308 -15383.029 23210.132 Loop time of 6.91463 on 1 procs for 3000 steps with 1708 atoms Performance: 37.486 ns/day, 0.640 hours/ns, 433.863 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 | 6.3607 | 6.3607 | 6.3607 | 0.0 | 91.99 Neigh | 0.39249 | 0.39249 | 0.39249 | 0.0 | 5.68 Comm | 0.040066 | 0.040066 | 0.040066 | 0.0 | 0.58 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.01 Modify | 0.092056 | 0.092056 | 0.092056 | 0.0 | 1.33 Other | | 0.02877 | | | 0.42 Nlocal: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1875 ave 1875 max 1875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38660 ave 38660 max 38660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38660 Ave neighs/atom = 22.6347 Neighbor list builds = 209 Dangerous builds = 0 Total wall time: 0:00:07