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 (182.44706 271.59119 55.436714) with tilt (0 -0.42189492 0) 1 by 2 by 1 MPI processor grid reading atoms ... 182400 atoms read_data CPU = 0.854 seconds Changing box ... triclinic box = (0 0 0) to (182.44706 271.59119 55.436714) with tilt (0 -0.42189492 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 = 5.3459986 ghost atom cutoff = 5.3459986 binsize = 2.6729993, bins = 69 102 21 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) = 40.12 | 40.12 | 40.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1051783.6 0 -1051783.6 1852.7362 10 0 -1051886.6 0 -1051886.6 1591.8165 Loop time of 1.49417 on 2 procs for 10 steps with 182400 atoms 97.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1051783.59792842 -1051886.57047158 -1051886.5707403 Force two-norm initial, final = 166.88661 15.916176 Force max component initial, final = 16.971773 0.71910824 Final line search alpha, max atom move = 1.0609185e-06 7.629152e-07 Iterations, force evaluations = 10 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.2295 | 1.3637 | 12.1 | 82.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071114 | 0.20468 | 0.33825 | 29.5 | 13.70 Output | 0.0010767 | 0.0010905 | 0.0011043 | 0.0 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05887 | | | 3.94 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 32571.5 ave 32572 max 32571 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.91548e+06 ave 1.91686e+06 max 1.9141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3830960 Ave neighs/atom = 21.00307 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) = 31.12 | 31.12 | 31.12 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -1051886.6 0 -1051886.6 1591.8165 Loop time of 4.5335e-06 on 2 procs for 0 steps with 182400 atoms 132.3% 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 | | 4.534e-06 | | |100.00 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 32571.5 ave 32572 max 32571 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.91535e+06 ave 1.9168e+06 max 1.9139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3830700 Ave neighs/atom = 21.001645 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:09