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 (269.93716 408.07122 80.609181) with tilt (0 -0.40192676 0) 2 by 2 by 1 MPI processor grid reading atoms ... 647280 atoms read_data CPU = 2.369 seconds Changing box ... triclinic box = (0 0 0) to (269.93716 408.07122 80.609181) with tilt (0 -0.40192676 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 = 5.2435033 ghost atom cutoff = 5.2435033 binsize = 2.6217516, bins = 104 156 31 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) = 65.41 | 65.44 | 65.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3720885.5 0 -3720885.5 876.30605 10 0 -3720943.6 0 -3720943.6 828.09014 Loop time of 3.24631 on 4 procs for 10 steps with 647280 atoms 96.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3720885.52576904 -3720943.60228025 -3720943.6022927 Force two-norm initial, final = 137.95587 73.012942 Force max component initial, final = 9.5339999 5.1031696 Final line search alpha, max atom move = 2.3359848e-09 1.1920926e-08 Iterations, force evaluations = 10 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8141 | 2.8405 | 2.8749 | 1.5 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18425 | 0.21675 | 0.24478 | 5.2 | 6.68 Output | 0.0014907 | 0.0014983 | 0.0015154 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1875 | | | 5.78 Nlocal: 161820 ave 162089 max 161551 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 44368 ave 44662 max 44067 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 3.39869e+06 ave 3.40087e+06 max 3.39591e+06 min Histogram: 1 0 0 0 1 0 0 1 0 1 Total # of neighbors = 13594770 Ave neighs/atom = 21.00292 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) = 50.8 | 50.82 | 50.85 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -3720943.6 0 -3720943.6 828.09014 Loop time of 7.805e-06 on 4 procs for 0 steps with 647280 atoms 131.3% 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 | | 7.805e-06 | | |100.00 Nlocal: 161820 ave 162120 max 161520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 44368 ave 44636 max 44093 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 3.39873e+06 ave 3.41292e+06 max 3.38502e+06 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 13594920 Ave neighs/atom = 21.003152 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06