LAMMPS (15 Feb 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) 2 by 2 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:445) 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 = 2.7752 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02 25 220.57465 -7320.4003 0 -7286.7852 832.69858 19547.02 50 300 -7292.1121 0 -7246.3928 7101.9213 19686.075 75 295.2793 -7286.9013 0 -7241.9014 5282.1114 19746.39 100 300 -7301.0026 0 -7255.2833 -1939.7714 19790.975 Loop time of 0.0633137 on 4 procs for 100 steps with 1708 atoms Performance: 136.463 ns/day, 0.176 hours/ns, 1579.436 timesteps/s 98.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056509 | 0.057388 | 0.058275 | 0.3 | 90.64 Neigh | 0.001965 | 0.0020149 | 0.0020759 | 0.1 | 3.18 Comm | 0.0013819 | 0.0022985 | 0.003196 | 1.6 | 3.63 Output | 9.8705e-05 | 0.0001052 | 0.00012016 | 0.1 | 0.17 Modify | 0.00085497 | 0.00087214 | 0.00089121 | 0.1 | 1.38 Other | | 0.0006346 | | | 1.00 Nlocal: 427 ave 437 max 419 min Histogram: 1 1 0 0 0 0 1 0 0 1 Nghost: 780 ave 788 max 774 min Histogram: 1 1 0 0 0 1 0 0 0 1 Neighs: 9859.75 ave 10248 max 9544 min Histogram: 1 0 1 0 0 1 0 0 0 1 Total # of neighbors = 39439 Ave neighs/atom = 23.0907 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:445) reset_timestep 0 run 3000 Memory usage per processor = 2.7752 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 299.05825 -7301.0026 0 -7270.6316 -2766.8643 19799.958 100 301.19116 -7308.1272 0 -7277.5397 -8905.8025 19851.046 200 296.34396 -7306.2167 0 -7276.1214 -9976.4707 19977.676 300 301.10727 -7303.6912 0 -7273.1122 -9863.5572 20024.08 400 303.06413 -7299.743 0 -7268.9652 -7947.839 20095.051 500 298.67442 -7297.287 0 -7266.955 -5764.8779 20168.374 600 296.13094 -7292.6877 0 -7262.614 -1786.0615 20265.23 700 305.86337 -7287.378 0 -7256.3159 -1049.7285 20413.77 800 297.25967 -7280.2104 0 -7250.0221 -1484.4549 20516.847 900 305.16151 -7272.5608 0 -7241.57 -808.36942 20629.22 1000 303.28807 -7264.3771 0 -7233.5765 -2139.5907 20763.579 1100 297.67659 -7258.2851 0 -7228.0544 -770.05741 20890.609 1200 309.60751 -7254.7626 0 -7223.3203 819.60099 20995.654 1300 300 -7251.8704 0 -7221.4038 -1919.6357 21121.462 1400 300 -7258.7732 0 -7228.3066 -5164.6854 21253.378 1500 304.51839 -7269.5164 0 -7238.5909 -8462.6306 21376.744 1600 302.30135 -7270.4656 0 -7239.7653 -10283.715 21489.117 1700 300 -7273.6082 0 -7243.1416 -11338.311 21616.147 1800 306.59272 -7269.4364 0 -7238.3003 -14218.514 21740.735 1900 306.24897 -7271.6064 0 -7240.5052 -19238.112 21854.329 2000 302.17783 -7267.1183 0 -7236.4305 -20204.467 21975.252 2100 308.30693 -7268.4528 0 -7237.1425 -25338.75 22097.397 2200 306.39487 -7266.6795 0 -7235.5635 -27066.965 22230.534 2300 300 -7262.1576 0 -7231.691 -24009.895 22351.457 2400 300 -7261.5352 0 -7231.0686 -20454.104 22478.487 2500 300.08812 -7260.6902 0 -7230.2146 -15315.132 22587.196 2600 296.32147 -7257.4049 0 -7227.3118 -13410.947 22722.776 2700 300 -7256.5862 0 -7226.1196 -15961.676 22830.263 2800 298.83111 -7256.171 0 -7225.8231 -20667.094 22960.958 2900 291.53879 -7248.9903 0 -7219.3829 -23968.563 23081.881 3000 293.96302 -7243.6435 0 -7213.79 -25021.209 23200.361 Loop time of 1.9353 on 4 procs for 3000 steps with 1708 atoms Performance: 133.933 ns/day, 0.179 hours/ns, 1550.145 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6683 | 1.6925 | 1.736 | 2.0 | 87.46 Neigh | 0.10491 | 0.10797 | 0.11187 | 0.8 | 5.58 Comm | 0.041337 | 0.089808 | 0.11691 | 9.6 | 4.64 Output | 0.00081921 | 0.00085014 | 0.00093603 | 0.2 | 0.04 Modify | 0.025656 | 0.026361 | 0.027086 | 0.3 | 1.36 Other | | 0.01777 | | | 0.92 Nlocal: 427 ave 450 max 403 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 785 ave 843 max 722 min Histogram: 1 0 1 0 0 0 0 0 1 1 Neighs: 9576.75 ave 10183 max 9094 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 38307 Ave neighs/atom = 22.428 Neighbor list builds = 215 Dangerous builds = 0 Total wall time: 0:00:02