LAMMPS (19 May 2017) using 1 OpenMP thread(s) per MPI task # 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:489) timestep 0.001 run 100 Neighbor list info ... 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 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.957 | 8.959 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 0.482293 on 4 procs for 100 steps with 1912 atoms Performance: 17.914 ns/day, 1.340 hours/ns, 207.343 timesteps/s 98.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44374 | 0.45604 | 0.46922 | 1.4 | 94.56 Neigh | 0.0047338 | 0.0049097 | 0.0051899 | 0.2 | 1.02 Comm | 0.0054841 | 0.019044 | 0.031472 | 6.9 | 3.95 Output | 0.00012755 | 0.00013644 | 0.00015831 | 0.0 | 0.03 Modify | 0.0011139 | 0.0011852 | 0.0012643 | 0.2 | 0.25 Other | | 0.0009753 | | | 0.20 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:489) reset_timestep 0 run 3000 Per MPI rank memory allocation (min/avg/max) = 8.999 | 9.002 | 9.005 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 295.32113 -8176.5141 0 -8141.3183 3169.3113 19886.93 100 292.00251 -8176.5358 0 -8141.7356 -825.04802 19918.765 200 306.11682 -8176.7719 0 -8140.2895 -1370.6886 19948.877 300 300 -8172.6262 0 -8136.8729 -1735.9765 20085.714 400 306.88489 -8168.435 0 -8131.8611 -933.02058 20117.012 500 308.99003 -8166.2906 0 -8129.4658 -1049.3138 20198.256 600 304.23435 -8158.0946 0 -8121.8366 583.93595 20328.848 700 296.44479 -8149.7914 0 -8114.4618 1985.4155 20421.046 800 307.75738 -8139.1649 0 -8102.487 4319.078 20513.183 900 304.61422 -8126.9246 0 -8090.6214 6654.0963 20640.213 1000 300 -8113.8464 0 -8078.0931 7760.1239 20768.465 1100 300.17873 -8097.7469 0 -8061.9722 8438.126 20874.731 1200 306.01441 -8083.3367 0 -8046.8665 10835.586 20994.432 1300 300 -8067.022 0 -8031.2686 11216.067 21126.348 1400 300 -8053.223 0 -8017.4697 10570.206 21253.378 1500 300 -8043.4849 0 -8007.7315 11360.766 21375.523 1600 300 -8034.621 0 -7998.8676 11371.584 21498.889 1700 300 -8028.6783 0 -7992.925 9596.524 21613.705 1800 300 -8033.0818 0 -7997.3285 8767.2651 21743.178 1900 303.18912 -8035.194 0 -7999.0606 8059.9558 21859.215 2000 300 -8025.0327 0 -7989.2794 9305.7521 21980.138 2100 300 -8041.4626 0 -8005.7092 6623.8789 22108.39 2200 300 -8040.3133 0 -8004.5599 7512.9368 22225.648 2300 300 -8055.6567 0 -8019.9033 8281.354 22344.128 2400 304.05922 -8050.289 0 -8014.0518 11964.826 22476.044 2500 305.75646 -8037.0481 0 -8000.6087 16594.032 22595.746 2600 307.71105 -8031.2253 0 -7994.5529 18381.745 22708.119 2700 307.397 -8026.5338 0 -7989.8988 13944.653 22829.042 2800 309.3455 -8020.2305 0 -7983.3634 7037.4046 22954.851 2900 301.2859 -8010.4731 0 -7974.5665 3843.8972 23072.109 3000 303.29908 -8000.0395 0 -7963.8929 364.90172 23207.69 Loop time of 14.5278 on 4 procs for 3000 steps with 1912 atoms Performance: 17.842 ns/day, 1.345 hours/ns, 206.500 timesteps/s 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.872 | 13.929 | 13.998 | 1.4 | 95.88 Neigh | 0.20891 | 0.21114 | 0.21272 | 0.3 | 1.45 Comm | 0.25364 | 0.32377 | 0.37706 | 8.9 | 2.23 Output | 0.0011427 | 0.0012097 | 0.0013931 | 0.3 | 0.01 Modify | 0.033687 | 0.033991 | 0.034694 | 0.2 | 0.23 Other | | 0.02871 | | | 0.20 Nlocal: 478 ave 509 max 445 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 804 ave 845 max 759 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 5827 ave 6177 max 5496 min Histogram: 1 0 0 1 0 1 0 0 0 1 FullNghs: 11654 ave 12330 max 11039 min Histogram: 1 0 0 1 0 1 0 0 0 1 Total # of neighbors = 46616 Ave neighs/atom = 24.3808 Neighbor list builds = 223 Dangerous builds = 0 Total wall time: 0:00:15