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) 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 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) = 9.788 | 9.788 | 9.788 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02 25 222.78953 -8188.1215 0 -8148.2941 9095.9003 19547.02 50 300 -8149.7654 0 -8096.1353 10633.139 19684.382 75 304.80657 -8163.4557 0 -8108.9665 7045.4555 19759.745 100 300 -8173.6884 0 -8120.0584 5952.5197 19886.589 Loop time of 1.46986 on 1 procs for 100 steps with 1912 atoms Performance: 5.878 ns/day, 4.083 hours/ns, 68.034 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.445 | 1.445 | 1.445 | 0.0 | 98.31 Neigh | 0.018564 | 0.018564 | 0.018564 | 0.0 | 1.26 Comm | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.09 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0038197 | 0.0038197 | 0.0038197 | 0.0 | 0.26 Other | | 0.001095 | | | 0.07 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1672 ave 1672 max 1672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23806 ave 23806 max 23806 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47612 ave 47612 max 47612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47612 Ave neighs/atom = 24.9017 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) = 9.964 | 9.964 | 9.964 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300.39988 -8173.6884 0 -8137.8874 4992.9799 19894.297 100 292.06374 -8177.7096 0 -8142.9021 2568.3756 19871.53 200 306.69894 -8177.1357 0 -8140.584 874.24118 20047.24 300 295.68216 -8172.9213 0 -8137.6825 -1049.0799 20091.759 400 308.99955 -8169.6355 0 -8132.8096 -1785.9554 20121.698 500 303.85688 -8163.9842 0 -8127.7712 -150.60892 20183.813 600 300 -8157.7627 0 -8122.0093 1492.8514 20279.887 700 300 -8148.1314 0 -8112.3781 3507.1949 20435.297 800 300 -8139.1805 0 -8103.4272 3628.5908 20509.519 900 305.03217 -8126.7741 0 -8090.421 5313.7881 20638.992 1000 303.7648 -8112.1574 0 -8075.9554 7433.3181 20767.243 1100 302.39719 -8096.1399 0 -8060.1009 9681.7685 20888.167 1200 304.04919 -8080.7022 0 -8044.4663 11621.974 21011.532 1300 303.56395 -8062.0984 0 -8025.9203 11410.793 21125.127 1400 309.92338 -8046.0008 0 -8009.0648 12408.158 21246.05 1500 300 -8034.7094 0 -7998.956 14845.312 21363.308 1600 300 -8028.4585 0 -7992.7051 15120.908 21489.117 1700 308.23904 -8015.9618 0 -7979.2265 14714.73 21612.483 1800 300 -8013.5458 0 -7977.7924 11955.065 21737.07 1900 300 -8012.2984 0 -7976.545 6667.1353 21854.329 2000 300 -8025.6019 0 -7989.8485 2006.6545 21981.359 2100 300 -8027.6823 0 -7991.9289 16.47633 22109.611 2200 300 -8029.6905 0 -7993.9372 -603.98293 22224.427 2300 300 -8033.2663 0 -7997.513 -464.68645 22351.457 2400 300 -8040.6863 0 -8004.9329 -640.54641 22467.494 2500 300 -8037.0332 0 -8001.2799 1504.2444 22587.196 2600 300 -8036.0909 0 -8000.3375 4190.2052 22708.119 2700 308.97892 -8028.5269 0 -7991.7035 5755.7418 22832.706 2800 305.27189 -8023.8286 0 -7987.4469 2611.7551 22962.179 2900 301.94251 -8017.4523 0 -7981.4675 358.11928 23078.216 3000 305.67682 -8009.853 0 -7973.4231 -2345.487 23197.918 Loop time of 48.351 on 1 procs for 3000 steps with 1912 atoms Performance: 5.361 ns/day, 4.477 hours/ns, 62.046 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.356 | 47.356 | 47.356 | 0.0 | 97.94 Neigh | 0.79977 | 0.79977 | 0.79977 | 0.0 | 1.65 Comm | 0.043133 | 0.043133 | 0.043133 | 0.0 | 0.09 Output | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.00 Modify | 0.11648 | 0.11648 | 0.11648 | 0.0 | 0.24 Other | | 0.03404 | | | 0.07 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1662 ave 1662 max 1662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23143 ave 23143 max 23143 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46286 ave 46286 max 46286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46286 Ave neighs/atom = 24.2082 Neighbor list builds = 220 Dangerous builds = 0 Total wall time: 0:00:49