LAMMPS (4 May 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task units real lattice sc 5.0 Lattice spacing in x,y,z = 5 5 5 region box block -110 60 -30 220 -90 130 units box create_box 2 box Created orthogonal box = (-110 -30 -90) to (60 220 130) 1 by 2 by 2 MPI processor grid region particles cylinder y 0 -30 47 130 190 units box create_atoms 1 region particles Created 3601 atoms using lattice units in orthogonal box = (-110 -30 -90) to (60 220 130) create_atoms CPU = 0.001 seconds region lid cylinder y 0 -30 47 190 200 units box group mobile type 1 3601 atoms in group mobile create_atoms 2 mesh race_track.stl units box Reading STL object Georgs Murmelbahn from file race_track.stl read 9472 triangles with 1.00 atoms per triangle added in recursive bisection mode Created 9472 atoms using box units in orthogonal box = (-110 -30 -90) to (60 220 130) create_atoms CPU = 0.036 seconds group mesh type 2 9472 atoms in group mesh mass * 39.95 pair_style lj/cut 8.76 pair_coeff 1 1 0.2339 3.504 pair_coeff 1 2 0.2339 7.008 $(7.008*2^(1.0/6.0)) pair_coeff 1 2 0.2339 7.008 7.8662140345520858986 pair_coeff 2 2 0.0 1.0 balance 1.1 shift xyz 10 1.01 Balancing ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.76 ghost atom cutoff = 10.76 binsize = 5.38, bins = 32 47 41 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/3d bin: standard rebalancing time: 0.001 seconds iteration count = 17 initial/final maximal load/proc = 6175 4316 initial/final imbalance factor = 1.8893903 1.3205844 x cuts: 0 1 y cuts: 0 0.5859375 1 z cuts: 0 0.36376953 1 neigh_modify exclude type 2 2 timestep 1.0 fix track mesh setforce 0.0 0.0 0.0 fix pull mobile addforce 0.0 -0.05 0.0 region particles fix dir mobile oneway 10 lid -y fix move mobile nve fix load all balance 1000 1.1 shift xyz 10 1.01 weight neigh 0.5 weight group 2 mesh 0.1 mobile 1.0 minimize 0.0 0.0 1000 1000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 4.506 | 4.54 | 4.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 737062.81 0 737062.81 21986.781 9350000 67 0 -2063.91 0 -2063.91 -5.0227698 9350000 Loop time of 0.373091 on 4 procs for 67 steps with 13073 atoms 98.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 737062.806250145 -2063.90998808134 -2063.90998808134 Force two-norm initial, final = 689296.27 22.226599 Force max component initial, final = 336546.89 0.90593277 Final line search alpha, max atom move = 1.2850327e-11 1.1641532e-11 Iterations, force evaluations = 67 393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023911 | 0.098676 | 0.3067 | 39.6 | 26.45 Neigh | 0.0054604 | 0.0097001 | 0.017713 | 4.9 | 2.60 Comm | 0.0072159 | 0.22319 | 0.32344 | 27.2 | 59.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.003044 | 0.0084861 | 0.018696 | 6.5 | 2.27 Other | | 0.03304 | | | 8.86 Nlocal: 3268.25 ave 4314 max 2222 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1010.75 ave 1101 max 792 min Histogram: 1 0 0 0 0 0 0 0 1 2 Neighs: 16694.5 ave 52643 max 0 min Histogram: 2 0 1 0 0 0 0 0 0 1 Total # of neighbors = 66778 Ave neighs/atom = 5.1080854 Neighbor list builds = 5 Dangerous builds = 0 reset_timestep 0 time 0.0 velocity mobile create 150.0 54634234 compute ptemp mobile temp thermo_modify temp ptemp WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:520) thermo 1000 # dump 1 all atom 1000 race.lammpstrj run 10000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 3.481 | 3.598 | 3.711 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 150 -2063.91 0 -454.27256 2.8467694 9350000 1000 197.01825 -1960.8576 0 153.32871 13.788868 9350000 2000 216.32291 -2037.8959 0 283.44712 13.915645 9350000 3000 239.06547 -2059.8437 0 505.54782 14.550975 9350000 4000 266.60476 -2076.3375 0 784.57583 17.457495 9350000 5000 299.6816 -2109.6562 0 1106.202 19.375766 9350000 6000 335.17037 -2129.5487 0 1467.1364 24.636144 9350000 7000 367.9265 -2101.7855 0 1846.4029 33.591291 9350000 8000 404.7304 -2144.8541 0 2198.2739 43.134332 9350000 9000 435.7537 -2180.3187 0 2495.7178 53.466393 9350000 10000 457.96586 -2194.6411 0 2719.7522 64.522003 9350000 Loop time of 4.60636 on 4 procs for 10000 steps with 13073 atoms Performance: 187.567 ns/day, 0.128 hours/ns, 2170.909 timesteps/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0632 | 2.4782 | 2.963 | 25.3 | 53.80 Neigh | 0.18255 | 0.30042 | 0.52984 | 25.5 | 6.52 Comm | 0.40668 | 1.1595 | 1.7224 | 51.6 | 25.17 Output | 0.00032705 | 0.00053493 | 0.00067573 | 0.0 | 0.01 Modify | 0.22563 | 0.32471 | 0.53003 | 21.1 | 7.05 Other | | 0.3429 | | | 7.44 Nlocal: 3268.25 ave 6890 max 1643 min Histogram: 1 2 0 0 0 0 0 0 0 1 Nghost: 1701 ave 2074 max 1456 min Histogram: 2 0 0 0 0 1 0 0 0 1 Neighs: 28177.5 ave 34170 max 21435 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 112710 Ave neighs/atom = 8.6215865 Neighbor list builds = 129 Dangerous builds = 0 Total wall time: 0:00:05