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 (60.392172 91.488443 19.915752) with tilt (0 -0.41139506 0) 1 by 2 by 1 MPI processor grid reading atoms ... 10080 atoms read_data CPU = 0.051 seconds Changing box ... triclinic box = (0 0 0) to (60.392172 91.488443 19.915752) with tilt (0 -0.41139506 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 = 5.0056959 ghost atom cutoff = 5.0056959 binsize = 2.502848, bins = 25 37 8 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) = 4.92 | 4.92 | 4.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -44695.978 0 -44695.978 11384.884 10 0 -44712.53 0 -44712.53 10315.296 Loop time of 0.316375 on 2 procs for 10 steps with 10080 atoms 85.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -44695.9775406264 -44712.5295299355 -44712.5295299355 Force two-norm initial, final = 78.718199 32.785269 Force max component initial, final = 12.448676 4.6726211 Final line search alpha, max atom move = 9.9657404e-12 4.6566129e-11 Iterations, force evaluations = 10 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20158 | 0.20624 | 0.21089 | 1.0 | 65.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097449 | 0.10026 | 0.10306 | 0.9 | 31.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009881 | | | 3.12 Nlocal: 5040 ave 5152 max 4928 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 5499 ave 5611 max 5387 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 130832 ave 133752 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 261664 Ave neighs/atom = 25.95873 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) = 3.795 | 3.795 | 3.795 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -44712.53 0 -44712.53 10315.296 Loop time of 2.4345e-06 on 2 procs for 0 steps with 10080 atoms 82.2% CPU use with 2 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 | | 2.434e-06 | | |100.00 Nlocal: 5040 ave 5040 max 5040 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 5499 ave 5499 max 5499 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 130848 ave 130880 max 130816 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 261696 Ave neighs/atom = 25.961905 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00