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 (163.13045 244.26312 49.858197) with tilt (0 -0.42408025 0) 1 by 2 by 1 MPI processor grid reading atoms ... 132192 atoms read_data CPU = 0.997 seconds Changing box ... triclinic box = (0 0 0) to (163.13045 244.26312 49.858197) with tilt (0 -0.42408025 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 = 5.3436858 ghost atom cutoff = 5.3436858 binsize = 2.6718429, 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 -762165.12 0 -762165.12 2248.8055 10 0 -762266.94 0 -762266.94 1883.9293 Loop time of 0.6555 on 2 procs for 10 steps with 132192 atoms 96.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -762165.115263426 -762266.931649643 -762266.94105251 Force two-norm initial, final = 154.57212 7.8063448 Force max component initial, final = 16.884773 0.31555338 Final line search alpha, max atom move = 0.00015336507 4.8394865e-05 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5688 | 0.57045 | 0.57211 | 0.2 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050809 | 0.052554 | 0.054299 | 0.8 | 8.02 Output | 0.0020998 | 0.0021163 | 0.0021327 | 0.0 | 0.32 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03037 | | | 4.63 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26524.5 ave 26525 max 26524 min Histogram: 1 0 0 0 0 0 0 0 0 1 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 -762266.94 0 -762266.94 1883.9293 Loop time of 4.4535e-06 on 2 procs for 0 steps with 132192 atoms 123.5% 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 | | 4.453e-06 | | |100.00 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26524 ave 26525 max 26523 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.38812e+06 ave 1.38928e+06 max 1.38695e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2776230 Ave neighs/atom = 21.001498 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02