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 (259.26306 387.01742 77.612529) with tilt (0 -0.41565066 0) 2 by 2 by 1 MPI processor grid reading atoms ... 517104 atoms read_data CPU = 1.995 seconds Changing box ... triclinic box = (0 0 0) to (259.26306 387.01742 77.612529) with tilt (0 -0.41565066 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 = 5.3459983 ghost atom cutoff = 5.3459983 binsize = 2.6729992, bins = 98 145 30 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) = 54.55 | 54.58 | 54.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2982729 0 -2982729 953.96528 10 0 -2982800.7 0 -2982800.7 880.9486 Loop time of 3.70915 on 4 procs for 10 steps with 517104 atoms 92.2% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2982729.04021514 -2982800.68106453 -2982800.68106523 Force two-norm initial, final = 179.04383 66.398987 Force max component initial, final = 15.021358 4.74258 Final line search alpha, max atom move = 1.5709973e-10 7.4505805e-10 Iterations, force evaluations = 10 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6642 | 2.6707 | 2.6761 | 0.3 | 72.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86934 | 0.87925 | 0.88722 | 0.8 | 23.70 Output | 0.0016657 | 0.001683 | 0.0017202 | 0.1 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1575 | | | 4.25 Nlocal: 129276 ave 130239 max 128314 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 37178 ave 38160 max 36196 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 2.71498e+06 ave 2.73334e+06 max 2.6964e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 10859940 Ave neighs/atom = 21.001462 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) = 42.18 | 42.21 | 42.24 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -2982800.7 0 -2982800.7 880.9486 Loop time of 1.22055e-05 on 4 procs for 0 steps with 517104 atoms 124.9% 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 | | 1.221e-05 | | |100.00 Nlocal: 129276 ave 130312 max 128268 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 37177.5 ave 38171 max 36161 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 2.71497e+06 ave 2.74086e+06 max 2.6868e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 10859884 Ave neighs/atom = 21.001354 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:07