LAMMPS (15 Feb 2016) # 2d friction simulation dimension 2 boundary p s p atom_style atomic neighbor 0.3 bin neigh_modify delay 5 # create geometry lattice hex 0.9 Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 region box block 0 50 0 22 -0.25 0.25 create_box 4 box Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174) 2 by 2 by 1 MPI processor grid mass 1 1.0 mass 2 1.0 mass 3 1.0 mass 4 1.0 # atom regions region lo-fixed block INF INF INF 1.1 INF INF region lo-slab block INF INF INF 7 INF INF region above-lo block INF INF INF 7 INF INF side out region hi-fixed block INF INF 20.9 INF INF INF region hi-slab block INF INF 15 INF INF INF region below-hi block INF INF 15 INF INF INF side out region lo-asperity sphere 32 7 0 8 region hi-asperity sphere 18 15 0 8 region lo-half-sphere intersect 2 lo-asperity above-lo region hi-half-sphere intersect 2 hi-asperity below-hi # create 2 surfaces with asperities create_atoms 1 region lo-slab Created 750 atoms create_atoms 1 region hi-slab Created 750 atoms create_atoms 2 region lo-half-sphere Created 112 atoms create_atoms 3 region hi-half-sphere Created 112 atoms # LJ potentials pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 2.5 # define groups group lo region lo-slab 750 atoms in group lo group lo type 2 862 atoms in group lo group hi region hi-slab 750 atoms in group hi group hi type 3 862 atoms in group hi group lo-fixed region lo-fixed 150 atoms in group lo-fixed group hi-fixed region hi-fixed 150 atoms in group hi-fixed group boundary union lo-fixed hi-fixed 300 atoms in group boundary group mobile subtract all boundary 1424 atoms in group mobile set group lo-fixed type 4 150 settings made for type set group hi-fixed type 4 150 settings made for type # initial velocities compute new mobile temp/partial 0 1 0 velocity mobile create 0.1 482748 temp new velocity hi set 1.0 0.0 0.0 sum yes # fixes fix 1 all nve fix 2 boundary setforce 0.0 0.0 0.0 fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 fix_modify 3 temp new fix 4 all enforce2d # Run timestep 0.0025 thermo 1000 thermo_modify temp new WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) #dump 1 all atom 500 dump.friction #dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 #dump_modify 2 pad 5 #dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5 #dump_modify 3 pad 5 run 20000 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4 -> bins = 41 31 1 Memory usage per processor = 2.47775 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.1 -3.1333672 0 -3.0921259 -1.1437867 2444.9333 1000 0.081958665 -3.0927273 0 -3.0589265 -0.021846131 2444.9333 2000 0.082641883 -3.0850764 0 -3.0509938 -0.44960195 2444.9333 3000 0.092293442 -3.0748001 0 -3.0367371 -0.25353161 2444.9333 4000 0.096012911 -3.0565129 0 -3.0169159 -0.027669541 2444.9333 5000 0.1 -3.0465555 0 -3.0053142 -0.099323956 2444.9333 6000 0.11642983 -3.0390782 0 -2.991061 -0.21034609 2444.9333 7000 0.11597774 -3.0331763 0 -2.9853456 -0.46345898 2444.9333 8000 0.11937908 -3.0305561 0 -2.9813227 -0.3077312 2444.9333 9000 0.11110633 -3.0274042 0 -2.9815825 -0.52435329 2444.9333 10000 0.11593138 -3.0164989 0 -2.9686873 -0.36943466 2444.9333 11000 0.11066412 -3.0156369 0 -2.9699976 -0.46759658 2444.9333 12000 0.10383247 -3.0199664 0 -2.9771445 -0.27390498 2444.9333 13000 0.11288647 -3.027191 0 -2.9806352 -0.38261516 2444.9333 14000 0.10587004 -3.0302799 0 -2.9866177 -0.20888958 2444.9333 15000 0.11092262 -3.0308702 0 -2.9851243 -0.37310523 2444.9333 16000 0.11258624 -3.0421958 0 -2.9957638 -0.27895709 2444.9333 17000 0.10980848 -3.0388353 0 -2.9935488 -0.31492687 2444.9333 18000 0.11125763 -3.0392991 0 -2.993415 -0.30414022 2444.9333 19000 0.11673298 -3.0405242 0 -2.992382 -0.34902574 2444.9333 20000 0.11753441 -3.0437232 0 -2.9952505 -0.31244935 2444.9333 Loop time of 1.96189 on 4 procs for 20000 steps with 1724 atoms Performance: 2201963.286 tau/day, 10194.274 timesteps/s 99.3% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0666 | 1.2376 | 1.4382 | 12.1 | 63.08 Neigh | 0.072524 | 0.085115 | 0.099557 | 3.4 | 4.34 Comm | 0.16011 | 0.38337 | 0.56903 | 24.0 | 19.54 Output | 0.00041413 | 0.00043744 | 0.0005033 | 0.2 | 0.02 Modify | 0.12679 | 0.14438 | 0.15946 | 3.2 | 7.36 Other | | 0.111 | | | 5.66 Nlocal: 431 ave 495 max 377 min Histogram: 1 0 1 0 0 1 0 0 0 1 Nghost: 96 ave 125 max 74 min Histogram: 1 1 0 0 0 1 0 0 0 1 Neighs: 3597.75 ave 4233 max 3149 min Histogram: 1 1 0 0 0 1 0 0 0 1 Total # of neighbors = 14391 Ave neighs/atom = 8.34745 Neighbor list builds = 704 Dangerous builds = 0 Total wall time: 0:00:01