LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 2-d LJ flow simulation dimension 2 boundary p s p atom_style atomic neighbor 0.3 bin neigh_modify delay 5 # create geometry lattice hex 0.7 Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 region box block 0 20 0 10 -0.25 0.25 create_box 3 box Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 420 atoms Time spent = 0.000395536 secs mass 1 1.0 mass 2 1.0 mass 3 1.0 # LJ potentials pair_style lj/cut 1.12246 pair_coeff * * 1.0 1.0 1.12246 # define groups region 1 block INF INF INF 1.25 INF INF group lower region 1 60 atoms in group lower region 2 block INF INF 8.75 INF INF INF group upper region 2 60 atoms in group upper group boundary union lower upper 120 atoms in group boundary group flow subtract all boundary 300 atoms in group flow set group lower type 2 60 settings made for type set group upper type 3 60 settings made for type # initial velocities compute mobile flow temp velocity flow create 1.0 482748 temp mobile fix 1 all nve fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 fix_modify 2 temp mobile # Couette flow velocity lower set 0.0 0.0 0.0 velocity upper set 3.0 0.0 0.0 fix 3 boundary setforce 0.0 0.0 0.0 fix 4 all enforce2d # Poiseuille flow #velocity boundary set 0.0 0.0 0.0 #fix 3 lower setforce 0.0 0.0 0.0 #fix 4 upper setforce 0.0 NULL 0.0 #fix 5 upper aveforce 0.0 -1.0 0.0 #fix 6 flow addforce 0.5 0.0 0.0 #fix 7 all enforce2d # Run timestep 0.003 thermo 500 thermo_modify temp mobile WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 500 dump.flow #dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2 #dump_modify 2 pad 5 #dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.2 #dump_modify 3 pad 5 run 10000 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.42246 ghost atom cutoff = 1.42246 binsize = 0.71123, bins = 37 32 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) = 3.047 | 3.047 | 3.047 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71190476 0.52314537 571.54286 500 1.0644427 -0.31382888 0 0.44395296 3.0013076 571.54286 1000 1 -0.42965445 0 0.28225032 2.9612165 571.54286 1500 1.0739874 -0.41189772 0 0.35267901 2.5621951 571.54286 2000 1 -0.40814263 0 0.30376214 2.9229587 571.54286 2500 1.1929729 -0.38735055 0 0.46193257 2.8337691 571.54286 3000 1 -0.44542386 0 0.2664809 2.7214531 571.54286 3500 1.1553179 -0.42687142 0 0.39560493 2.5109633 571.54286 4000 1 -0.40604742 0 0.30585734 2.7055928 571.54286 4500 1.1498154 -0.44055268 0 0.37800642 2.5561154 571.54286 5000 1 -0.41742254 0 0.29448222 2.4788457 571.54286 5500 1.014604 -0.42503236 0 0.29726906 2.579664 571.54286 6000 1 -0.41264837 0 0.29925639 2.5861705 571.54286 6500 1.1443238 -0.4392768 0 0.37537274 2.2801246 571.54286 7000 1 -0.38852754 0 0.32337722 2.3294037 571.54286 7500 1.0568142 -0.42350098 0 0.32885011 2.3953589 571.54286 8000 1 -0.39343 0 0.31847477 2.5701342 571.54286 8500 1.0872157 -0.46282796 0 0.3111661 2.2892446 571.54286 9000 1 -0.402333 0 0.30957177 2.4852035 571.54286 9500 0.99889786 -0.46870263 0 0.24241751 2.3763314 571.54286 10000 1 -0.43338695 0 0.27851782 2.405424 571.54286 Loop time of 0.293461 on 1 procs for 10000 steps with 420 atoms Performance: 8832531.296 tau/day, 34076.124 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11085 | 0.11085 | 0.11085 | 0.0 | 37.77 Neigh | 0.059952 | 0.059952 | 0.059952 | 0.0 | 20.43 Comm | 0.010563 | 0.010563 | 0.010563 | 0.0 | 3.60 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.07 Modify | 0.089026 | 0.089026 | 0.089026 | 0.0 | 30.34 Other | | 0.02286 | | | 7.79 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 952 ave 952 max 952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952 Ave neighs/atom = 2.26667 Neighbor list builds = 996 Dangerous builds = 0 Total wall time: 0:00:00