LAMMPS (23 Jun 2022) 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 (201.658 304.38627 65.252239) with tilt (0 -0.062212535 0) 2 by 2 by 1 MPI processor grid reading atoms ... 252620 atoms read_data CPU = 0.598 seconds Changing box ... triclinic box = (0 0 0) to (201.658 304.38627 65.252239) with tilt (0 -0.062212535 0) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) 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 = 5.5208812 ghost atom cutoff = 5.5208812 binsize = 2.7604406, bins = 74 111 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) = 31.33 | 31.35 | 31.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1.2359019e+08 0 1.2359019e+08 2.3567967e+08 10 0 1.1602106e+08 0 1.1602106e+08 2.2353649e+08 Loop time of 0.159882 on 4 procs for 10 steps with 252620 atoms 96.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 123590192.557713 116032074.963702 116021064.081923 Force two-norm initial, final = 19098422 8917.3705 Force max component initial, final = 3400178.7 642.98103 Final line search alpha, max atom move = 0.0001484927 0.09547799 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12673 | 0.13066 | 0.13504 | 0.8 | 81.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010668 | 0.015088 | 0.018984 | 2.5 | 9.44 Output | 0.00029136 | 0.00029456 | 0.0003034 | 0.0 | 0.18 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01384 | | | 8.66 Nlocal: 63155 ave 64175 max 62130 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 25004.8 ave 26043 max 23969 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 1.81389e+06 ave 1.84118e+06 max 1.78462e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 7255575 Ave neighs/atom = 28.721301 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) = 24.58 | 24.6 | 24.62 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 1.1602106e+08 0 1.1602106e+08 2.2353649e+08 Loop time of 8.035e-06 on 4 procs for 0 steps with 252620 atoms 115.1% 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 | | 8.035e-06 | | |100.00 Nlocal: 63155 ave 64170 max 62135 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 24998.5 ave 26035 max 23967 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 1.81388e+06 ave 1.84116e+06 max 1.78468e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 7255500 Ave neighs/atom = 28.721004 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01