LAMMPS (30 Apr 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # Define unit set and class of atomic model units metal atom_style molecular # BC boundary p p s # read config read_data data.CH triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0) 1 by 2 by 2 MPI processor grid reading atoms ... 545 atoms 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000135422 secs read_data CPU = 0.00368595 secs # potential pair_style hybrid/overlay drip rebo pair_coeff * * drip C.drip C NULL # only applies to species 1, i.e. C Reading potential file C.drip with DATE: 2019-04-19 pair_coeff * * rebo CH.rebo C H # species 1 is C and species 2 is H Reading potential file CH.rebo with DATE: 2018-7-3 compute peratom all pe/atom # set what thermodynamic information to print to log thermo 10 # print every 1 timestep # set what information to write to dump file dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e" dump_modify id sort id # minimize energy minimize 1.0e-15 1.0e-15 100 100 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.7 ghost atom cutoff = 17.7 binsize = 8.85, bins = 5 3 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair drip, perpetual, skip from (2) attributes: full, newton on, ghost pair build: skip/ghost stencil: none bin: none (2) pair rebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.03 | 11.1 | 11.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -2884.3731 0 -2884.3731 366196.9 2779.5956 10 0 -3240.4807 0 -3240.4807 -20237.368 2779.5956 20 0 -3281.0671 0 -3281.0671 -13303.696 2779.5956 30 0 -3282.2176 0 -3282.2176 -19187.216 2779.5956 40 0 -3282.4004 0 -3282.4004 -21740.027 2779.5956 50 0 -3282.4753 0 -3282.4753 -22682.604 2779.5956 57 0 -3282.5023 0 -3282.5023 -23355.081 2779.5956 Loop time of 1.66218 on 4 procs for 57 steps with 545 atoms 99.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -2884.37307546 -3282.50070864 -3282.50227121 Force two-norm initial, final = 115.342 0.228488 Force max component initial, final = 12.0934 0.03365 Final line search alpha, max atom move = 1 0.03365 Iterations, force evaluations = 57 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5571 | 1.5945 | 1.6314 | 2.3 | 95.93 Bond | 2.265e-05 | 2.9087e-05 | 3.4571e-05 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020248 | 0.05608 | 0.092328 | 11.8 | 3.37 Output | 0.0053282 | 0.0054213 | 0.0056982 | 0.2 | 0.33 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006172 | | | 0.37 Nlocal: 136.25 ave 177 max 100 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 2874.75 ave 2912 max 2835 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 73530.5 ave 73544 max 73517 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 294122 Ave neighs/atom = 539.673 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01