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 (139.62739 210.61736 42.990091) with tilt (0 -0.41441695 0) 1 by 2 by 1 MPI processor grid reading atoms ... 92160 atoms read_data CPU = 0.334 seconds Changing box ... triclinic box = (0 0 0) to (139.62739 210.61736 42.990091) with tilt (0 -0.41441695 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 = 54 81 17 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) = 23.92 | 24.12 | 24.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -529416.89 0 -529416.89 3049.9605 10 0 -529502.26 0 -529502.26 2593.2902 Loop time of 0.673218 on 2 procs for 10 steps with 92160 atoms 96.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -529416.893476626 -529502.254789999 -529502.256945846 Force two-norm initial, final = 146.93488 11.903074 Force max component initial, final = 17.201688 0.4011137 Final line search alpha, max atom move = 1.5213167e-05 6.1022095e-06 Iterations, force evaluations = 10 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56657 | 0.57854 | 0.59051 | 1.6 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040462 | 0.052177 | 0.063892 | 5.1 | 7.75 Output | 0.00048227 | 0.00049404 | 0.00050582 | 0.0 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04201 | | | 6.24 Nlocal: 46080 ave 47040 max 45120 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 21256 ave 22219 max 20293 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 968248 ave 989280 max 947216 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1936496 Ave neighs/atom = 21.012326 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) = 18.31 | 18.5 | 18.69 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -529502.26 0 -529502.26 2593.2902 Loop time of 2.871e-06 on 2 procs for 0 steps with 92160 atoms 139.3% 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 | | 2.871e-06 | | |100.00 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 21256.5 ave 21260 max 21253 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 968208 ave 969152 max 967264 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1936416 Ave neighs/atom = 21.011458 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01