LAMMPS (2 Aug 2023 - Update 1) 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 (240.05898 359.85833 72.06861) with tilt (0 -0.41683727 0) 2 by 2 by 1 MPI processor grid reading atoms ... 413400 atoms read_data CPU = 1.677 seconds Changing box ... triclinic box = (0 0 0) to (240.05898 359.85833 72.06861) with tilt (0 -0.41683727 0) 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 = 5.3459986 ghost atom cutoff = 5.3459986 binsize = 2.6729993, bins = 90 135 27 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) = 44.26 | 44.52 | 44.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2384421.9 0 -2384421.9 1100.4586 10 0 -2384538.8 0 -2384538.8 967.81979 Loop time of 2.10657 on 4 procs for 10 steps with 413400 atoms 94.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2384421.85949888 -2384538.84488881 -2384538.84511673 Force two-norm initial, final = 173.67037 19.318995 Force max component initial, final = 15.245113 0.62463163 Final line search alpha, max atom move = 6.1070568e-07 3.8146608e-07 Iterations, force evaluations = 10 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2633 | 1.3701 | 1.5868 | 11.0 | 65.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41713 | 0.63091 | 0.74144 | 16.1 | 29.95 Output | 0.0016838 | 0.0017156 | 0.0018049 | 0.1 | 0.08 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1039 | | | 4.93 Nlocal: 103350 ave 104070 max 102632 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 32216 ave 32943 max 31482 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 2.17053e+06 ave 2.18859e+06 max 2.15226e+06 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 8682128 Ave neighs/atom = 21.001761 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) = 34.14 | 34.4 | 34.53 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -2384538.8 0 -2384538.8 967.81979 Loop time of 6.24175e-06 on 4 procs for 0 steps with 413400 atoms 132.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 6.242e-06 | | |100.00 Nlocal: 103350 ave 104208 max 102492 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 32215.8 ave 33065 max 31367 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 2.17047e+06 ave 2.19203e+06 max 2.1464e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 8681868 Ave neighs/atom = 21.001132 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:10