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 (76.830136 115.42626 27.714633) with tilt (0 -0.5009329 0) 1 by 2 by 1 MPI processor grid reading atoms ... 16320 atoms read_data CPU = 0.062 seconds Changing box ... triclinic box = (0 0 0) to (76.830136 115.42626 27.714633) with tilt (0 -0.5009329 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 = 29 44 11 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) = 5.005 | 5.006 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -93901.743 0 -93901.743 8423.9492 10 0 -93963.806 0 -93963.806 6561.3576 Loop time of 0.0586221 on 2 procs for 10 steps with 16320 atoms 86.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -93901.7429485511 -93963.4204102867 -93963.8056262124 Force two-norm initial, final = 95.577572 3.8064115 Force max component initial, final = 13.70798 0.19575555 Final line search alpha, max atom move = 0.012506391 0.0024481955 Iterations, force evaluations = 10 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028811 | 0.032966 | 0.037121 | 2.3 | 56.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018311 | 0.022443 | 0.026575 | 2.8 | 38.28 Output | 7.1534e-05 | 8.6993e-05 | 0.00010245 | 0.0 | 0.15 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003126 | | | 5.33 Nlocal: 8160 ave 8320 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6757 ave 6917 max 6597 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 171510 ave 175160 max 167860 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 343020 Ave neighs/atom = 21.018382 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) = 3.88 | 3.881 | 3.882 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -93963.806 0 -93963.806 6561.3576 Loop time of 4.4435e-06 on 2 procs for 0 steps with 16320 atoms 123.8% 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 | | 4.443e-06 | | |100.00 Nlocal: 8160 ave 8160 max 8160 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6758 ave 6758 max 6758 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 171395 ave 171700 max 171090 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 342790 Ave neighs/atom = 21.004289 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06