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 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) = 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 9095.9008 19547.02 50 300 -8149.7654 0 -8096.1353 10633.141 19684.382 75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745 100 300 -8173.6884 0 -8120.0584 5952.521 19886.589 Loop time of 1.58103 on 1 procs for 100 steps with 1912 atoms Performance: 5.465 ns/day, 4.392 hours/ns, 63.250 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 | 1.5561 | 1.5561 | 1.5561 | 0.0 | 98.42 Neigh | 0.018544 | 0.018544 | 0.018544 | 0.0 | 1.17 Comm | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.09 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0038245 | 0.0038245 | 0.0038245 | 0.0 | 0.24 Other | | 0.001096 | | | 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 4992.9811 19894.297 100 292.06374 -8177.7096 0 -8142.9021 2568.3762 19871.53 200 306.69894 -8177.1357 0 -8140.584 874.24259 20047.24 300 295.68229 -8172.9213 0 -8137.6825 -1049.0836 20091.759 400 308.99958 -8169.6355 0 -8132.8096 -1785.9335 20121.698 500 303.85723 -8163.984 0 -8127.7709 -150.56268 20183.813 600 300 -8157.7632 0 -8122.0099 1492.5742 20279.887 700 300 -8148.1328 0 -8112.3794 3506.9234 20435.302 800 300 -8139.1821 0 -8103.4288 3628.3957 20509.519 900 305.03425 -8126.7734 0 -8090.4201 5316.2206 20638.992 1000 304.00321 -8112.1616 0 -8075.9311 7441.9638 20767.243 1100 304.14047 -8096.5041 0 -8060.2573 9646.6976 20888.167 1200 302.78457 -8080.5931 0 -8044.5079 11516.209 20995.917 1300 308.67054 -8061.6724 0 -8024.8857 11496.479 21130.013 1400 309.8301 -8046.27 0 -8009.3452 12926.835 21247.271 1500 300 -8035.0321 0 -7999.2788 15346.455 21370.637 1600 300 -8030.6657 0 -7994.9123 14802.869 21496.446 1700 300 -8024.5251 0 -7988.7718 13176.923 21611.262 1800 300 -8022.9963 0 -7987.243 10260.665 21741.956 1900 300 -8028.0522 0 -7992.2988 6955.1367 21867.765 2000 300 -8037.2708 0 -8001.5175 3520.3749 21987.467 2100 300 -8035.9945 0 -8000.2412 3237.6121 22109.611 2200 300 -8036.1882 0 -8000.4348 4295.1386 22223.205 2300 300 -8032.7689 0 -7997.0155 6231.2346 22355.121 2400 300 -8034.6621 0 -7998.9088 8585.3799 22468.716 2500 300 -8031.7774 0 -7996.0241 11627.871 22587.196 2600 300 -8024.032 0 -7988.2786 16254.69 22716.669 2700 308.64215 -8017.407 0 -7980.6237 18440.226 22835.149 2800 300 -8015.7348 0 -7979.9814 17601.716 22957.293 2900 305.82558 -8013.7448 0 -7977.2972 14123.494 23089.209 3000 300 -8011.0289 0 -7975.2755 9957.2884 23205.247 Loop time of 51.9315 on 1 procs for 3000 steps with 1912 atoms Performance: 4.991 ns/day, 4.808 hours/ns, 57.768 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 | 50.918 | 50.918 | 50.918 | 0.0 | 98.05 Neigh | 0.81033 | 0.81033 | 0.81033 | 0.0 | 1.56 Comm | 0.047331 | 0.047331 | 0.047331 | 0.0 | 0.09 Output | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.00 Modify | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.23 Other | | 0.03606 | | | 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: 23557 ave 23557 max 23557 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47114 ave 47114 max 47114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47114 Ave neighs/atom = 24.6412 Neighbor list builds = 221 Dangerous builds = 0 Total wall time: 0:00:53