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/c 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/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, 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 9100.4505 19547.02 50 300 -8150.0685 0 -8096.4384 10317.406 19685.743 75 307.76021 -8164.6669 0 -8109.6496 6289.7123 19757.814 100 300 -8176.5141 0 -8122.884 4162.2548 19873.327 Loop time of 0.435874 on 4 procs for 100 steps with 1912 atoms Performance: 19.822 ns/day, 1.211 hours/ns, 229.424 timesteps/s 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4092 | 0.41563 | 0.42184 | 0.7 | 95.35 Neigh | 0.0048575 | 0.004932 | 0.0049984 | 0.1 | 1.13 Comm | 0.0069079 | 0.013151 | 0.019513 | 4.2 | 3.02 Output | 0.00012398 | 0.00013405 | 0.00015688 | 0.0 | 0.03 Modify | 0.0011275 | 0.0011509 | 0.0011735 | 0.1 | 0.26 Other | | 0.0008795 | | | 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 3169.3102 19886.93 100 292.0025 -8176.5358 0 -8141.7356 -825.04852 19918.765 200 306.11682 -8176.7718 0 -8140.2895 -1370.6881 19948.878 300 300 -8172.6262 0 -8136.8729 -1735.9794 20085.715 400 306.88504 -8168.4351 0 -8131.8612 -933.05532 20117.008 500 308.99111 -8166.2909 0 -8129.466 -1049.3442 20198.267 600 304.22555 -8158.0946 0 -8121.8377 583.69142 20328.753 700 296.41606 -8149.7777 0 -8114.4515 1986.7982 20421.032 800 307.88628 -8139.1709 0 -8102.4776 4311.4142 20513.183 900 303.37209 -8126.9382 0 -8090.7829 6712.7316 20640.213 1000 300 -8113.7973 0 -8078.044 7630.2594 20750.143 1100 300.07815 -8098.1383 0 -8062.3756 8423.7063 20879.616 1200 300 -8083.3163 0 -8047.563 10772.917 21000.539 1300 300 -8066.6741 0 -8030.9208 10834.336 21128.791 1400 300 -8050.8799 0 -8015.1265 10842.382 21257.043 1500 300 -8040.3206 0 -8004.5673 11852.589 21362.087 1600 300 -8033.2471 0 -7997.4937 11298.745 21492.782 1700 300 -8030.6375 0 -7994.8842 10850.43 21610.04 1800 300 -8035.1631 0 -7999.4097 9985.6107 21734.628 1900 308.56562 -8040.1954 0 -8003.4213 9865.7107 21859.215 2000 300 -8030.1651 0 -7994.4117 11817.502 21980.138 2100 300 -8031.6147 0 -7995.8613 12791.357 22101.061 2200 300 -8033.7793 0 -7998.0259 13823.043 22234.198 2300 300 -8040.5964 0 -8004.8431 16204.549 22350.236 2400 309.42867 -8045.9414 0 -8009.0644 18506.386 22465.051 2500 300 -8054.2629 0 -8018.5095 20099.612 22593.303 2600 300 -8054.9562 0 -8019.2028 20036.318 22721.555 2700 300 -8051.4788 0 -8015.7254 16993.437 22844.921 2800 300 -8050.6908 0 -8014.9374 9048.5896 22964.622 2900 309.90783 -8044.3096 0 -8007.3754 5017.0198 23080.659 3000 300 -8035.8165 0 -8000.0632 2084.8999 23207.69 Loop time of 13.4901 on 4 procs for 3000 steps with 1912 atoms Performance: 19.214 ns/day, 1.249 hours/ns, 222.386 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 | 12.851 | 12.919 | 12.945 | 1.1 | 95.76 Neigh | 0.20449 | 0.20777 | 0.21169 | 0.6 | 1.54 Comm | 0.27479 | 0.30264 | 0.36667 | 6.8 | 2.24 Output | 0.0010171 | 0.0010971 | 0.0012388 | 0.3 | 0.01 Modify | 0.033248 | 0.033878 | 0.034567 | 0.3 | 0.25 Other | | 0.02594 | | | 0.19 Nlocal: 478 ave 506 max 450 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 790.5 ave 822 max 751 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 5829.5 ave 6014 max 5672 min Histogram: 2 0 0 0 0 0 0 0 1 1 FullNghs: 11659 ave 12027 max 11320 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 46636 Ave neighs/atom = 24.3912 Neighbor list builds = 220 Dangerous builds = 0 Total wall time: 0:00:13