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 meam pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 Reading potential file library.meam with DATE: 2012-06-29 Reading potential file Ni.meam 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:445) timestep 0.001 run 100 Neighbor list info ... 2 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.3 ghost atom cutoff = 4.3 binsize = 2.15 -> bins = 27 17 5 Memory usage per processor = 7.74146 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02 25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02 50 300 -8150.0685 0 -8096.4384 10317.407 19685.743 75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814 100 300 -8176.5141 0 -8122.884 4162.2559 19873.327 Loop time of 0.491613 on 4 procs for 100 steps with 1912 atoms Performance: 17.575 ns/day, 1.366 hours/ns, 203.412 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4688 | 0.47596 | 0.48111 | 0.7 | 96.82 Neigh | 0.003762 | 0.003863 | 0.0039828 | 0.2 | 0.79 Comm | 0.0044096 | 0.0096632 | 0.016901 | 5.3 | 1.97 Output | 0.00011063 | 0.0001418 | 0.00019789 | 0.3 | 0.03 Modify | 0.001152 | 0.0011944 | 0.0012844 | 0.2 | 0.24 Other | | 0.0007868 | | | 0.16 Nlocal: 478 ave 492 max 465 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 809 ave 822 max 795 min Histogram: 1 1 0 0 0 0 0 0 0 2 Neighs: 5916 ave 6133 max 5658 min Histogram: 1 0 0 1 0 0 0 0 1 1 FullNghs: 11832 ave 12277 max 11299 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 47328 Ave neighs/atom = 24.7531 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 500 dump.meam.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:445) reset_timestep 0 run 3000 Memory usage per processor = 7.78572 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 295.42794 -8176.5141 0 -8141.3183 3169.3113 19886.93 100 292.02876 -8176.5475 0 -8141.7567 -826.45881 19918.758 200 306.10676 -8176.7837 0 -8140.3158 -1371.1065 19948.794 300 300 -8172.6378 0 -8136.8974 -1736.2602 20086.712 400 306.48529 -8168.4581 0 -8131.9451 -957.8783 20111.985 500 309.89005 -8166.3097 0 -8129.391 -1024.7828 20200.517 600 302.35862 -8157.8008 0 -8121.7794 540.69714 20316.092 700 292.46062 -8149.9463 0 -8115.1041 1709.248 20448.424 800 306.03297 -8139.326 0 -8102.8669 4197.3195 20522.955 900 302.01714 -8127.2712 0 -8091.2905 6337.0018 20634.106 1000 300 -8112.4155 0 -8076.675 7383.2425 20759.915 1100 303.06207 -8097.0321 0 -8060.9268 7921.3464 20879.616 1200 300.99295 -8079.4118 0 -8043.5531 10534.001 20995.654 1300 300 -8065.6269 0 -8029.8865 10683.83 21125.127 1400 300 -8050.6108 0 -8014.8704 9586.4761 21255.821 1500 300 -8041.9686 0 -8006.2281 9655.7305 21365.751 1600 308.48003 -8031.9004 0 -7995.1497 10878.457 21496.446 1700 300 -8018.8868 0 -7983.1463 11313.287 21610.04 1800 300 -8011.8184 0 -7976.0779 11545.113 21730.963 1900 300 -8008.9215 0 -7973.1811 9196.3325 21861.658 2000 300 -8013.4567 0 -7977.7163 5843.9738 21977.695 2100 300 -8023.8599 0 -7988.1195 1292.526 22107.168 2200 300 -8036.0201 0 -8000.2797 711.97062 22221.984 2300 300 -8041.9948 0 -8006.2544 898.57229 22344.128 2400 300 -8048.658 0 -8012.9175 -389.36413 22478.487 2500 300 -8050.0812 0 -8014.3408 -1981.1849 22592.082 2600 307.46028 -8046.847 0 -8010.2178 -2034.1541 22713.005 2700 293.56734 -8041.2081 0 -8006.2341 -2496.4019 22837.592 2800 295.42272 -8035.3079 0 -8000.1128 -1331.5373 22953.629 2900 300 -8033.3512 0 -7997.6107 -2171.4081 23089.209 3000 300 -8029.6279 0 -7993.8875 -672.58255 23197.918 Loop time of 15.7189 on 4 procs for 3000 steps with 1912 atoms Performance: 16.490 ns/day, 1.455 hours/ns, 190.853 timesteps/s 99.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.034 | 15.188 | 15.303 | 2.8 | 96.62 Neigh | 0.16167 | 0.16592 | 0.17044 | 0.8 | 1.06 Comm | 0.19007 | 0.30646 | 0.46393 | 20.5 | 1.95 Output | 0.00079918 | 0.00091255 | 0.0012419 | 0.6 | 0.01 Modify | 0.033848 | 0.035817 | 0.037596 | 0.8 | 0.23 Other | | 0.02219 | | | 0.14 Nlocal: 478 ave 515 max 444 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 786.25 ave 835 max 748 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 5779.5 ave 6212 max 5416 min Histogram: 1 0 1 0 0 1 0 0 0 1 FullNghs: 11559 ave 12371 max 10859 min Histogram: 1 0 1 0 0 0 1 0 0 1 Total # of neighbors = 46236 Ave neighs/atom = 24.182 Neighbor list builds = 221 Dangerous builds = 0 Total wall time: 0:00:16