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 (46.559758 72.399717 16.115296) with tilt (0 -0.46604589 0) 1 by 2 by 1 MPI processor grid reading atoms ... 3960 atoms read_data CPU = 0.176 seconds Changing box ... triclinic box = (0 0 0) to (46.559758 72.399717 16.115296) with tilt (0 -0.46604589 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 = 18 28 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) = 4.356 | 4.356 | 4.356 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -22621.713 0 -22621.713 21070.776 10 0 -22645.088 0 -22645.088 18167.367 Loop time of 0.186937 on 2 procs for 10 steps with 3960 atoms 55.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -22621.7128017179 -22645.0882430942 -22645.0882464587 Force two-norm initial, final = 86.044626 19.961136 Force max component initial, final = 15.222645 2.8235701 Final line search alpha, max atom move = 8.4438642e-09 2.3841843e-08 Iterations, force evaluations = 10 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039556 | 0.072562 | 0.10557 | 12.3 | 38.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07914 | 0.1119 | 0.14467 | 9.8 | 59.86 Output | 2.8675e-05 | 3.3163e-05 | 3.7651e-05 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002439 | | | 1.30 Nlocal: 1980 ave 2040 max 1920 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 2993 ave 3053 max 2933 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 41787 ave 43152 max 40422 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 83574 Ave neighs/atom = 21.104545 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) = 3.231 | 3.231 | 3.231 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -22645.088 0 -22645.088 18167.367 Loop time of 3.101e-06 on 2 procs for 0 steps with 3960 atoms 129.0% 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 | | 3.101e-06 | | |100.00 Nlocal: 1980 ave 1980 max 1980 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 2993 ave 2993 max 2993 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 41793 ave 41904 max 41682 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 83586 Ave neighs/atom = 21.107576 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00