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) 1 by 1 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 = 2.47434 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.1 -3.1333672 0 -3.0921259 -1.1437867 2444.9333 1000 0.1 -3.0915465 0 -3.0503052 0.010015559 2444.9333 2000 0.1 -3.0826487 0 -3.0414074 -0.42012889 2444.9333 3000 0.089819692 -3.07584 0 -3.0387972 -0.25252108 2444.9333 4000 0.098489874 -3.0667093 0 -3.0260907 -0.25506538 2444.9333 5000 0.11379986 -3.0557087 0 -3.0087762 -0.080871179 2444.9333 6000 0.11269179 -3.04532 0 -2.9988445 -0.33381202 2444.9333 7000 0.1 -3.0380599 0 -2.9968186 -0.32423949 2444.9333 8000 0.1 -3.0346451 0 -2.9934038 -0.38015467 2444.9333 9000 0.1 -3.0328231 0 -2.9915818 -0.43229228 2444.9333 10000 0.11715901 -3.0339975 0 -2.9856796 -0.32994136 2444.9333 11000 0.11489931 -3.0347978 0 -2.9874118 -0.45189608 2444.9333 12000 0.10977417 -3.0396002 0 -2.994328 -0.18902632 2444.9333 13000 0.1 -3.0460576 0 -3.0048163 -0.30636366 2444.9333 14000 0.10650444 -3.0498066 0 -3.0058827 -0.37168966 2444.9333 15000 0.11262528 -3.053675 0 -3.0072269 -0.32295729 2444.9333 16000 0.10822084 -3.0524308 0 -3.0077991 -0.25034257 2444.9333 17000 0.10833465 -3.0487557 0 -3.0040771 -0.4048054 2444.9333 18000 0.11599608 -3.0540506 0 -3.0062123 -0.30721348 2444.9333 19000 0.11303674 -3.0521905 0 -3.0055727 -0.29399612 2444.9333 20000 0.09925739 -3.0483895 0 -3.0074545 -0.34540139 2444.9333 Loop time of 5.95865 on 1 procs for 20000 steps with 1724 atoms Performance: 724995.927 tau/day, 3356.463 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 | 4.8617 | 4.8617 | 4.8617 | 0.0 | 81.59 Neigh | 0.33399 | 0.33399 | 0.33399 | 0.0 | 5.61 Comm | 0.036682 | 0.036682 | 0.036682 | 0.0 | 0.62 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.01 Modify | 0.57978 | 0.57978 | 0.57978 | 0.0 | 9.73 Other | | 0.1461 | | | 2.45 Nlocal: 1724 ave 1724 max 1724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 145 ave 145 max 145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14387 ave 14387 max 14387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14387 Ave neighs/atom = 8.34513 Neighbor list builds = 726 Dangerous builds = 0 Total wall time: 0:00:05