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 (228.76165 342.57998 66.934502) with tilt (0 -0.23357367 0) 2 by 2 by 1 MPI processor grid reading atoms ... 323988 atoms read_data CPU = 0.776 seconds Changing box ... triclinic box = (0 0 0) to (228.76165 342.57998 66.934502) with tilt (0 -0.23357367 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 = 5.5455499 ghost atom cutoff = 5.5455499 binsize = 2.772775, bins = 83 124 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) = 37.48 | 37.5 | 37.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1.5403954e+08 0 1.5403954e+08 2.2531601e+08 10 0 1.4864615e+08 0 1.4864615e+08 2.1870893e+08 Loop time of 0.248583 on 4 procs for 10 steps with 323988 atoms 94.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 154039538.259086 148653362.364544 148646146.310812 Force two-norm initial, final = 16465327 14619.658 Force max component initial, final = 2583893.1 1942.9476 Final line search alpha, max atom move = 0.00016744349 0.32533392 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19228 | 0.19889 | 0.2057 | 1.1 | 80.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017214 | 0.023697 | 0.030671 | 3.1 | 9.53 Output | 0.00089493 | 0.00090124 | 0.00091701 | 0.0 | 0.36 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02509 | | | 10.10 Nlocal: 80997 ave 82208 max 79779 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 29425.8 ave 30653 max 28205 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 2.31519e+06 ave 2.34701e+06 max 2.2811e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 9260776 Ave neighs/atom = 28.583701 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) = 29.6 | 29.62 | 29.64 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 1.4864615e+08 0 1.4864615e+08 2.1870893e+08 Loop time of 6.24175e-06 on 4 procs for 0 steps with 323988 atoms 112.1% 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 | | 6.242e-06 | | |100.00 Nlocal: 80997 ave 82215 max 79779 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 29420.5 ave 30644 max 28196 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 2.31501e+06 ave 2.34688e+06 max 2.28098e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 9260041 Ave neighs/atom = 28.581432 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01