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 (55.864577 85.563302 16.117353) with tilt (0 -0.38842117 0) 1 by 2 by 1 MPI processor grid reading atoms ... 5616 atoms read_data CPU = 0.220 seconds Changing box ... triclinic box = (0 0 0) to (55.864577 85.563302 16.117353) with tilt (0 -0.38842117 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 = 5.2435026 ghost atom cutoff = 5.2435026 binsize = 2.6217513, bins = 22 33 7 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) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -32138.825 0 -32138.825 15346.725 10 0 -32172.167 0 -32172.167 12393.805 Loop time of 0.0386382 on 2 procs for 10 steps with 5616 atoms 97.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -32138.8247667542 -32172.1663847429 -32172.1665853844 Force two-norm initial, final = 82.564473 5.7157207 Force max component initial, final = 14.791479 0.49686475 Final line search alpha, max atom move = 6.140616e-06 3.0510557e-06 Iterations, force evaluations = 10 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032276 | 0.032301 | 0.032325 | 0.0 | 83.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042757 | 0.0044154 | 0.0045551 | 0.2 | 11.43 Output | 2.7813e-05 | 2.9887e-05 | 3.1961e-05 | 0.0 | 0.08 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001892 | | | 4.90 Nlocal: 2808 ave 2880 max 2736 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3807 ave 3878 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 59172 ave 60816 max 57528 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 118344 Ave neighs/atom = 21.07265 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) = 3.298 | 3.298 | 3.298 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -32172.167 0 -32172.167 12393.805 Loop time of 2.4745e-06 on 2 procs for 0 steps with 5616 atoms 121.2% 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 | | 2.475e-06 | | |100.00 Nlocal: 2808 ave 2808 max 2808 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3809 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 59136 ave 59286 max 58986 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 118272 Ave neighs/atom = 21.059829 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00