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 (198.39302 298.86225 59.75882) with tilt (0 -0.37569428 0) 2 by 2 by 1 MPI processor grid reading atoms ... 324576 atoms read_data CPU = 1.257 seconds Changing box ... triclinic box = (0 0 0) to (198.39302 298.86225 59.75882) with tilt (0 -0.37569428 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 = 80 120 24 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) = 37.09 | 37.1 | 37.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1443744.4 0 -1443744.4 1350.5835 10 0 -1443816.1 0 -1443816.1 1202.6205 Loop time of 1.34287 on 4 procs for 10 steps with 324576 atoms 94.1% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1443744.40127959 -1443816.12137145 -1443816.12285897 Force two-norm initial, final = 140.51062 24.418096 Force max component initial, final = 12.299585 1.2232209 Final line search alpha, max atom move = 2.4946664e-06 3.0515281e-06 Iterations, force evaluations = 10 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.06 | 1.0751 | 1.0872 | 0.9 | 80.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15489 | 0.18372 | 0.21952 | 5.8 | 13.68 Output | 0.00033817 | 0.00034382 | 0.00035916 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08366 | | | 6.23 Nlocal: 81144 ave 81888 max 80412 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 29052.2 ave 29758 max 28335 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 2.18048e+06 ave 2.19649e+06 max 2.16402e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 8721936 Ave neighs/atom = 26.871783 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) = 29.22 | 29.23 | 29.23 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -1443816.1 0 -1443816.1 1202.6205 Loop time of 9.418e-06 on 4 procs for 0 steps with 324576 atoms 116.8% 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 | | 9.418e-06 | | |100.00 Nlocal: 81144 ave 81888 max 80400 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 29051.8 ave 29819 max 28282 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 2.18054e+06 ave 2.20685e+06 max 2.15419e+06 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 8722152 Ave neighs/atom = 26.872449 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:03