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 (220.70227 332.46924 66.478686) with tilt (0 -0.41794102 0) 2 by 2 by 1 MPI processor grid reading atoms ... 324576 atoms read_data CPU = 2.412 seconds Changing box ... triclinic box = (0 0 0) to (220.70227 332.46924 66.478686) with tilt (0 -0.41794102 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 = 5.3436857 ghost atom cutoff = 5.3436857 binsize = 2.6718429, bins = 83 125 25 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) = 35.08 | 35.11 | 35.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1872001.2 0 -1872001.2 1272.026 10 0 -1872092.5 0 -1872092.5 1135.2052 Loop time of 1.58273 on 4 procs for 10 steps with 324576 atoms 91.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1872001.16812789 -1872092.50753983 -1872092.50764731 Force two-norm initial, final = 163.77385 29.483828 Force max component initial, final = 14.335929 1.5431616 Final line search alpha, max atom move = 1.2359953e-07 1.9073405e-07 Iterations, force evaluations = 10 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0616 | 1.1034 | 1.2128 | 6.0 | 69.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28833 | 0.39933 | 0.44234 | 10.2 | 25.23 Output | 0.0010106 | 0.0010162 | 0.0010291 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07897 | | | 4.99 Nlocal: 81144 ave 81696 max 80592 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 27618.2 ave 28181 max 27058 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 1.7042e+06 ave 1.71881e+06 max 1.68962e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 6816792 Ave neighs/atom = 21.002144 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) = 27.2 | 27.23 | 27.26 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -1872092.5 0 -1872092.5 1135.2052 Loop time of 7.063e-06 on 4 procs for 0 steps with 324576 atoms 92.0% 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 | | 7.063e-06 | | |100.00 Nlocal: 81144 ave 81888 max 80400 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 27618.2 ave 28354 max 26886 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 1.70416e+06 ave 1.72282e+06 max 1.68341e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 6816648 Ave neighs/atom = 21.001701 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:04