LAMMPS (10 Jan 2012) # 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 eam pair_coeff * * Ni_u3.eam 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:442) timestep 0.001 run 100 Memory usage per processor = 2.27477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346 25 220.91849 -8272.7063 0 -8233.2134 5171.0015 19539.346 50 300 -8239.0761 0 -8185.446 13404.703 19669.87 75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549 100 300 -8250.5856 0 -8196.9555 6735.754 19818.526 Loop time of 0.0705068 on 4 procs for 100 steps with 1912 atoms Pair time (%) = 0.0616967 (87.5046) Neigh time (%) = 0.00212312 (3.01122) Comm time (%) = 0.00468183 (6.64025) Outpt time (%) = 0.000109732 (0.155633) Other time (%) = 0.00189543 (2.68829) Nlocal: 478 ave 490 max 468 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 1033.75 ave 1043 max 1021 min Histogram: 1 0 0 0 0 1 0 1 0 1 Neighs: 11508.8 ave 12218 max 10874 min Histogram: 1 0 0 0 2 0 0 0 0 1 Total # of neighbors = 46035 Ave neighs/atom = 24.0769 Neighbor list builds = 4 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 100 dump.shear thermo 100 thermo_modify temp new2d WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) reset_timestep 0 run 3000 Memory usage per processor = 2.27477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 292.46783 -8250.5856 0 -8215.7425 5714.7972 19847.781 100 298.90147 -8254.2464 0 -8218.6368 1673.5647 19875.172 200 292.67105 -8257.6816 0 -8222.8143 597.02209 19851.638 300 304.83817 -8252.3996 0 -8216.0828 -1766.9124 19972.145 400 304.67912 -8245.8917 0 -8209.5938 984.88656 20123.442 500 304.19559 -8240.3464 0 -8204.1061 858.95575 20228.779 600 300 -8228.866 0 -8193.1256 3277.69 20298.36 700 301.21369 -8221.8851 0 -8186.0001 5982.9806 20420.849 800 292.95939 -8207.7529 0 -8172.8512 9954.3357 20536.518 900 301.91087 -8196.792 0 -8160.8239 12198.791 20621.333 1000 304.47104 -8183.7675 0 -8147.4944 16413.662 20759.329 1100 309.51789 -8171.7638 0 -8134.8895 19823.617 20871.68 1200 300 -8162.1479 0 -8126.4075 21358.891 21002.349 1300 306.82902 -8154.9346 0 -8118.3806 19922.78 21112.258 1400 302.84766 -8146.0057 0 -8109.926 20387.683 21245.369 1500 300 -8136.5305 0 -8100.7901 19767.587 21371.153 1600 300 -8133.8687 0 -8098.1282 16820.721 21487.167 1700 300 -8138.1712 0 -8102.4307 13421.303 21603.182 1800 300 -8156.4639 0 -8120.7235 8511.6435 21732.63 1900 300 -8171.1239 0 -8135.3835 5041.7586 21849.865 2000 300 -8163.4848 0 -8127.7444 3694.8641 21970.765 2100 308.72044 -8171.8831 0 -8135.1038 970.54577 22092.885 2200 302.52995 -8169.1085 0 -8133.0666 52.192359 22216.227 2300 300 -8170.9512 0 -8135.2107 -1542.8185 22335.905 2400 300 -8172.0501 0 -8136.3097 -2043.706 22458.025 2500 308.89262 -8175.1797 0 -8138.3798 -3806.7013 22581.367 2600 308.78531 -8173.0575 0 -8136.2705 -3040.4487 22705.93 2700 309.91867 -8169.3099 0 -8132.3878 -3733.9914 22819.502 2800 300 -8170.4846 0 -8134.7442 -3811.1294 22953.834 2900 298.97302 -8165.3476 0 -8129.7295 -4051.2587 23075.955 3000 299.96914 -8161.4805 0 -8125.7437 -2883.9458 23201.739 Loop time of 2.15711 on 4 procs for 3000 steps with 1912 atoms Pair time (%) = 1.80975 (83.8969) Neigh time (%) = 0.116127 (5.38344) Comm time (%) = 0.13217 (6.12716) Outpt time (%) = 0.0456018 (2.11403) Other time (%) = 0.0534638 (2.47849) Nlocal: 478 ave 512 max 446 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 1006 ave 1055 max 967 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 11265.2 ave 12221 max 10346 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 45061 Ave neighs/atom = 23.5675 Neighbor list builds = 223 Dangerous builds = 0