LAMMPS (5 Oct 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) 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:474) 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 = 8.55725 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 1.72323 on 1 procs for 100 steps with 1912 atoms Performance: 5.014 ns/day, 4.787 hours/ns, 58.031 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7026 | 1.7026 | 1.7026 | 0.0 | 98.80 Neigh | 0.014496 | 0.014496 | 0.014496 | 0.0 | 0.84 Comm | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.09 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.0034628 | 0.0034628 | 0.0034628 | 0.0 | 0.20 Other | | 0.00101 | | | 0.06 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:474) reset_timestep 0 run 3000 Memory usage per processor = 8.73384 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 7441.9639 20767.243 1100 304.14051 -8096.5041 0 -8060.2573 9646.698 20888.167 1200 302.78461 -8080.5931 0 -8044.5079 11516.21 20995.917 1300 308.67046 -8061.6724 0 -8024.8857 11496.487 21130.013 1400 309.83019 -8046.2701 0 -8009.3452 12926.847 21247.271 1500 300 -8035.0322 0 -7999.2789 15346.188 21370.637 1600 300 -8030.6678 0 -7994.9144 14802.342 21496.446 1700 300 -8024.5988 0 -7988.8454 13177.445 21611.262 1800 300 -8023.045 0 -7987.2916 10240.041 21740.735 1900 300 -8028.2797 0 -7992.5263 6912.1441 21866.544 2000 300 -8036.4487 0 -8000.6953 3561.8365 21977.695 2100 300 -8037.8249 0 -8002.0715 2879.2618 22109.611 2200 300 -8033.6682 0 -7997.9148 4936.3695 22224.427 2300 304.49349 -8033.4561 0 -7997.1673 5593.0915 22356.343 2400 300 -8033.2969 0 -7997.5436 7537.0891 22473.601 2500 300 -8033.1874 0 -7997.4341 11476.447 22598.189 2600 307.77395 -8026.9234 0 -7990.2436 15758.81 22720.333 2700 300 -8021.1736 0 -7985.4203 17948.896 22832.706 2800 300 -8017.0863 0 -7981.3329 17154.618 22957.293 2900 300 -8012.0514 0 -7976.298 13224.292 23089.209 3000 304.58031 -8008.1654 0 -7971.8661 8572.9227 23211.354 Loop time of 55.136 on 1 procs for 3000 steps with 1912 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.411 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.317 | 54.317 | 54.317 | -nan | 98.51 Neigh | 0.63189 | 0.63189 | 0.63189 | 0.0 | 1.15 Comm | 0.051245 | 0.051245 | 0.051245 | 0.0 | 0.09 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00 Modify | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.19 Other | | 0.03128 | | | 0.06 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1667 ave 1667 max 1667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23365 ave 23365 max 23365 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46730 ave 46730 max 46730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46730 Ave neighs/atom = 24.4404 Neighbor list builds = 221 Dangerous builds = 0 Total wall time: 0:00:56