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 (275.48249 416.29299 91.353154) with tilt (0 -0.063756928 0) 2 by 2 by 1 MPI processor grid reading atoms ... 660765 atoms read_data CPU = 1.599 seconds Changing box ... triclinic box = (0 0 0) to (275.48249 416.29299 91.353154) with tilt (0 -0.063756928 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 = 100 151 34 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) = 71.14 | 71.36 | 71.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3.0332512e+08 0 3.0332512e+08 2.2344432e+08 10 0 3.0312561e+08 0 3.0312561e+08 2.2331964e+08 Loop time of 0.483107 on 4 procs for 10 steps with 660765 atoms 97.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 303325115.084179 303131859.839327 303125610.484822 Force two-norm initial, final = 157570.12 8053.3843 Force max component initial, final = 26276.773 484.30975 Final line search alpha, max atom move = 0.0001756846 0.085085763 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39583 | 0.4046 | 0.41821 | 1.4 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019505 | 0.033566 | 0.042389 | 4.9 | 6.95 Output | 0.00066655 | 0.00067263 | 0.00068567 | 0.0 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04427 | | | 9.16 Nlocal: 165191 ave 167153 max 163233 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 45949.2 ave 47913 max 43978 min Histogram: 1 1 0 0 0 0 0 0 0 2 Neighs: 4.77695e+06 ave 4.82943e+06 max 4.72116e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 19107802 Ave neighs/atom = 28.917697 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) = 56.52 | 56.74 | 56.96 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 3.0312561e+08 0 3.0312561e+08 2.2331964e+08 Loop time of 9.2e-06 on 4 procs for 0 steps with 660765 atoms 111.4% 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 | | 9.2e-06 | | |100.00 Nlocal: 165191 ave 167160 max 163226 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 45942.2 ave 47923 max 43958 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 4.77814e+06 ave 4.83201e+06 max 4.72105e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 19112548 Ave neighs/atom = 28.924879 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:03