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 (94.889942 140.28228 29.877419) with tilt (0 -0.39274512 0) 1 by 2 by 1 MPI processor grid reading atoms ... 36432 atoms read_data CPU = 0.282 seconds Changing box ... triclinic box = (0 0 0) to (94.889942 140.28228 29.877419) with tilt (0 -0.39274512 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 = 5.0056959 ghost atom cutoff = 5.0056959 binsize = 2.502848, bins = 39 57 12 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) = 10.34 | 10.34 | 10.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -161861.71 0 -161861.71 5123.506 10 0 -161918.42 0 -161918.42 4069.3666 Loop time of 0.174863 on 2 procs for 10 steps with 36432 atoms 80.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -161861.705226142 -161917.11840272 -161918.415302818 Force two-norm initial, final = 80.374292 6.8729271 Force max component initial, final = 11.4564 0.48216727 Final line search alpha, max atom move = 0.046518793 0.022429839 Iterations, force evaluations = 10 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099591 | 0.1013 | 0.10302 | 0.5 | 57.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064702 | 0.06645 | 0.068197 | 0.7 | 38.00 Output | 9.4327e-05 | 0.00010105 | 0.00010777 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007009 | | | 4.01 Nlocal: 18216 ave 18480 max 17952 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 12071 ave 12335 max 11807 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 480852 ave 487824 max 473880 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 961704 Ave neighs/atom = 26.397233 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) = 8.086 | 8.088 | 8.089 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -161918.42 0 -161918.42 4069.3666 Loop time of 2.8105e-06 on 2 procs for 0 steps with 36432 atoms 124.5% 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 | | 2.811e-06 | | |100.00 Nlocal: 18216 ave 18216 max 18216 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 12073.5 ave 12074 max 12073 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 481008 ave 481032 max 480984 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 962016 Ave neighs/atom = 26.405797 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00