LAMMPS (6 Jul 2017) Reading data file ... orthogonal box = (-5.53504 0.121034 0.158401) to (126.457 30.1095 42.594) 5 by 2 by 2 MPI processor grid reading atoms ... 13824 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1836 ghost atom cutoff = 7.1836 binsize = 3.5918, bins = 37 9 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.461 | 5.567 | 5.876 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -60540.739 0 -60004.71 -755.65338 Loop time of 4.82798e-06 on 20 procs for 0 steps with 13824 atoms 124.3% CPU use with 20 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.828e-06 | | |100.00 Nlocal: 691.2 ave 792 max 576 min Histogram: 8 0 0 0 0 0 0 0 8 4 Nghost: 2716.8 ave 3084 max 2184 min Histogram: 8 0 0 0 0 0 0 0 0 12 Neighs: 47228.6 ave 56146 max 36506 min Histogram: 8 0 0 0 0 0 0 2 6 4 Total # of neighbors = 944572 Ave neighs/atom = 68.3284 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... orthogonal box = (0.464956 0.121034 0.158401) to (120.457 30.1095 42.594) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.803 | 6.904 | 7.211 Mbytes Step Temp PotEng c_1 c_1[1] Lx Ly Lz Xlo Xhi Ylo Yhi Zlo Zhi 0 300 15.54 2.011e+07 5.71e+07 120 29.99 42.44 0.465 120.5 0.121 30.11 0.1584 42.59 ERROR: Lost atoms: original 13824 current 3657 (../thermo.cpp:442) Last command: run 600000