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 (163.24328 244.43207 49.892683) with tilt (0 -0.42437359 0) 1 by 2 by 1 MPI processor grid reading atoms ... 132192 atoms read_data CPU = 0.525 seconds Changing box ... triclinic box = (0 0 0) to (163.24328 244.43207 49.892683) with tilt (0 -0.42437359 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 = 62 92 19 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) = 30.12 | 30.12 | 30.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -762164.7 0 -762164.7 2244.1442 10 0 -762266.53 0 -762266.53 1880.0081 Loop time of 0.676945 on 2 procs for 10 steps with 132192 atoms 97.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -762164.699157282 -762266.522043236 -762266.526744076 Force two-norm initial, final = 154.46519 7.8095503 Force max component initial, final = 16.873093 0.31630373 Final line search alpha, max atom move = 7.6842855e-05 2.4305681e-05 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49145 | 0.54852 | 0.60558 | 7.7 | 81.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032373 | 0.089173 | 0.14597 | 19.0 | 13.17 Output | 0.00085508 | 0.00087736 | 0.00089964 | 0.0 | 0.13 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03838 | | | 5.67 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26523 ave 26523 max 26523 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 1.38827e+06 ave 1.38942e+06 max 1.38712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2776536 Ave neighs/atom = 21.003813 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) = 23.37 | 23.37 | 23.37 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -762266.53 0 -762266.53 1880.0081 Loop time of 4.198e-06 on 2 procs for 0 steps with 132192 atoms 142.9% 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 | | 4.198e-06 | | |100.00 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26523 ave 26524 max 26522 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.38811e+06 ave 1.38928e+06 max 1.38694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2776212 Ave neighs/atom = 21.001362 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:08