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.C triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... 400 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 = 0.000912905 secs read_data CPU = 0.00252986 secs # potential pair_style hybrid/overlay drip rebo pair_coeff * * drip C.drip C Reading potential file C.drip with DATE: 2019-04-19 pair_coeff * * rebo CH.rebo C 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 attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) pair rebo, perpetual, copy from (1) attributes: full, newton on, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 12.21 | 12.21 | 12.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -2941.0549 0 -2941.0549 -52204.715 2052.0534 10 0 -2966.9787 0 -2966.9787 -29717.01 2052.0534 20 0 -2967.0695 0 -2967.0695 -29614.636 2052.0534 30 0 -2967.0859 0 -2967.0859 -29867.385 2052.0534 40 0 -2967.0888 0 -2967.0888 -29997.486 2052.0534 50 0 -2967.0896 0 -2967.0896 -30072.387 2052.0534 51 0 -2967.0896 0 -2967.0896 -30076.548 2052.0534 Loop time of 2.93337 on 1 procs for 51 steps with 400 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -2941.05486197 -2967.08958376 -2967.08962073 Force two-norm initial, final = 35.5666 0.0471918 Force max component initial, final = 6.23617 0.0050012 Final line search alpha, max atom move = 1 0.0050012 Iterations, force evaluations = 51 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9239 | 2.9239 | 2.9239 | 0.0 | 99.68 Bond | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.04 Output | 0.0059283 | 0.0059283 | 0.0059283 | 0.0 | 0.20 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002466 | | | 0.08 Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2357 ave 2357 max 2357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294122 ave 294122 max 294122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294122 Ave neighs/atom = 735.305 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:03