LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 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 Time spent = 0.000692606 secs create_atoms 1 region hi-slab Created 750 atoms Time spent = 0.000464201 secs create_atoms 2 region lo-half-sphere Created 112 atoms Time spent = 0.000610352 secs create_atoms 3 region hi-half-sphere Created 112 atoms Time spent = 0.000571966 secs # 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 (src/thermo.cpp:488) #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 ... 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 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/2d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.1 -3.1333672 0 -3.0920969 -1.1437663 2444.9333 1000 0.1 -3.0915072 0 -3.0502369 0.0099866805 2444.9333 2000 0.1 -3.0826007 0 -3.0413304 -0.41998885 2444.9333 3000 0.08982505 -3.0757908 0 -3.0387197 -0.25244271 2444.9333 4000 0.098727892 -3.0666371 0 -3.0258918 -0.25382683 2444.9333 5000 0.11345478 -3.0506905 0 -3.0038674 -0.029177812 2444.9333 6000 0.11386723 -3.0515296 0 -3.0045363 -0.32135016 2444.9333 7000 0.11555642 -3.0379879 0 -2.9902974 -0.40431666 2444.9333 8000 0.10658282 -3.0364048 0 -2.9924178 -0.45722834 2444.9333 9000 0.11650947 -3.0271611 0 -2.9790773 -0.4588819 2444.9333 10000 0.10575546 -3.0298463 0 -2.9862007 -0.35241095 2444.9333 11000 0.10953331 -3.0352955 0 -2.9900908 -0.4622173 2444.9333 12000 0.11720787 -3.0378371 0 -2.989465 -0.27733023 2444.9333 13000 0.11492573 -3.037974 0 -2.9905438 -0.43259084 2444.9333 14000 0.11125454 -3.0413758 0 -2.9954607 -0.31244429 2444.9333 15000 0.10882772 -3.0406062 0 -2.9956927 -0.30403665 2444.9333 16000 0.1152685 -3.0433936 0 -2.9958219 -0.26659294 2444.9333 17000 0.10840025 -3.0414208 0 -2.9966837 -0.36183887 2444.9333 18000 0.11159326 -3.0416392 0 -2.9955843 -0.22725121 2444.9333 19000 0.11530974 -3.0457005 0 -2.9981118 -0.36488457 2444.9333 20000 0.1131733 -3.0417814 0 -2.9950744 -0.27902539 2444.9333 Loop time of 5.95046 on 1 procs for 20000 steps with 1724 atoms Performance: 725993.862 tau/day, 3361.083 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7314 | 4.7314 | 4.7314 | 0.0 | 79.51 Neigh | 0.3022 | 0.3022 | 0.3022 | 0.0 | 5.08 Comm | 0.046376 | 0.046376 | 0.046376 | 0.0 | 0.78 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.01 Modify | 0.69477 | 0.69477 | 0.69477 | 0.0 | 11.68 Other | | 0.1752 | | | 2.94 Nlocal: 1724 ave 1724 max 1724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 8.33179 Neighbor list builds = 714 Dangerous builds = 0 Total wall time: 0:00:05