LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... triclinic box = (0 0 0) to (183.20188 277.52866 65.252233) with tilt (0 -0.068479949 0) 2 by 2 by 1 MPI processor grid reading atoms ... 209250 atoms read_data CPU = 0.499 seconds Changing box ... triclinic box = (0 0 0) to (183.20188 277.52866 65.252233) with tilt (0 -0.068479949 0) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5208812 ghost atom cutoff = 5.5208812 binsize = 2.7604406, bins = 67 101 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.16 | 26.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1.04107e+08 0 1.04107e+08 2.3904128e+08 10 0 96144774 0 96144774 2.2362049e+08 Loop time of 0.134553 on 4 procs for 10 steps with 209250 atoms 94.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 104107001.618406 96156467.7337795 96144773.5884613 Force two-norm initial, final = 19655976 9731.4608 Force max component initial, final = 3478369.2 821.68611 Final line search alpha, max atom move = 0.00014887372 0.12232747 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10618 | 0.10937 | 0.11336 | 0.8 | 81.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099218 | 0.013879 | 0.017037 | 2.2 | 10.31 Output | 0.00024302 | 0.00024753 | 0.00025668 | 0.0 | 0.18 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01105 | | | 8.21 Nlocal: 52312.5 ave 53235 max 51380 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 21939.5 ave 22887 max 20999 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 1.49784e+06 ave 1.52256e+06 max 1.47114e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 5991360 Ave neighs/atom = 28.632545 Neighbor list builds = 0 Dangerous builds = 0 System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 10 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.52 | 20.53 | 20.55 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 96144774 0 96144774 2.2362049e+08 Loop time of 7.70175e-06 on 4 procs for 0 steps with 209250 atoms 113.6% CPU use with 4 MPI tasks x 1 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 | | 7.702e-06 | | |100.00 Nlocal: 52312.5 ave 53235 max 51385 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 21933.5 ave 22880 max 20992 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 1.49721e+06 ave 1.52171e+06 max 1.47094e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 5988850 Ave neighs/atom = 28.62055 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01