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 (158.24275 236.94453 48.36435) with tilt (0 -0.411374 0) 1 by 2 by 1 MPI processor grid reading atoms ... 132192 atoms read_data CPU = 0.478 seconds Changing box ... triclinic box = (0 0 0) to (158.24275 236.94453 48.36435) with tilt (0 -0.411374 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 = 61 91 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) = 30.11 | 30.11 | 30.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -759523.29 0 -759523.29 2455.1473 10 0 -759624.93 0 -759624.93 2054.6786 Loop time of 0.484308 on 2 procs for 10 steps with 132192 atoms 96.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -759523.294567947 -759624.795281623 -759624.925591424 Force two-norm initial, final = 158.79411 8.0966192 Force max component initial, final = 17.345965 0.37421682 Final line search alpha, max atom move = 0.001874027 0.00070129244 Iterations, force evaluations = 10 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41811 | 0.41922 | 0.42034 | 0.2 | 86.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023886 | 0.024964 | 0.026042 | 0.7 | 5.15 Output | 0.00066071 | 0.00067266 | 0.00068462 | 0.0 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03945 | | | 8.14 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26736 ave 26738 max 26734 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.38864e+06 ave 1.38978e+06 max 1.38749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2777274 Ave neighs/atom = 21.009395 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) = 23.36 | 23.36 | 23.36 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -759624.93 0 -759624.93 2054.6786 Loop time of 2.7505e-06 on 2 procs for 0 steps with 132192 atoms 127.2% 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 | | 2.75e-06 | | |100.00 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26736.5 ave 26738 max 26735 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.38848e+06 ave 1.38965e+06 max 1.3873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2776950 Ave neighs/atom = 21.006944 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01