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 (214.08961 322.50783 64.486858) with tilt (0 -0.40541871 0) 2 by 2 by 1 MPI processor grid reading atoms ... 324576 atoms read_data CPU = 1.184 seconds Changing box ... triclinic box = (0 0 0) to (214.08961 322.50783 64.486858) with tilt (0 -0.40541871 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 = 82 124 25 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) = 35.09 | 35.11 | 35.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1865512.4 0 -1865512.4 1388.7422 10 0 -1865602.7 0 -1865602.7 1240.7001 Loop time of 1.19989 on 4 procs for 10 steps with 324576 atoms 94.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1865512.42754621 -1865602.65038414 -1865602.65391102 Force two-norm initial, final = 168.24718 30.814592 Force max component initial, final = 14.727501 1.6432201 Final line search alpha, max atom move = 3.7138398e-06 6.1026561e-06 Iterations, force evaluations = 10 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0243 | 1.0428 | 1.3 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094972 | 0.11363 | 0.12906 | 4.1 | 9.47 Output | 0.00034784 | 0.00035279 | 0.00036545 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06164 | | | 5.14 Nlocal: 81144 ave 81717 max 80558 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 27809.8 ave 28414 max 27223 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 1.70442e+06 ave 1.71851e+06 max 1.69061e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 6817680 Ave neighs/atom = 21.00488 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) = 27.21 | 27.24 | 27.25 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -1865602.7 0 -1865602.7 1240.7001 Loop time of 6.43475e-06 on 4 procs for 0 steps with 324576 atoms 128.2% CPU use with 4 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 | | 6.435e-06 | | |100.00 Nlocal: 81144 ave 81888 max 80400 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 27809.5 ave 28540 max 27081 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 1.70444e+06 ave 1.72303e+06 max 1.68377e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 6817776 Ave neighs/atom = 21.005176 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02