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 (80.012409 121.70604 28.684962) with tilt (0 -0.2862022 0) 1 by 2 by 1 MPI processor grid reading atoms ... 17253 atoms read_data CPU = 0.042 seconds Changing box ... triclinic box = (0 0 0) to (80.012409 121.70604 28.684962) with tilt (0 -0.2862022 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 = 29 44 11 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) = 5.43 | 5.432 | 5.434 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 8003442.7 0 8003442.7 2.2077325e+08 10 0 7967582.8 0 7967582.8 2.1992995e+08 Loop time of 0.0435843 on 2 procs for 10 steps with 17253 atoms 88.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 8003442.73474175 7968604.46523098 7967582.76043481 Force two-norm initial, final = 31188.269 2933.5404 Force max component initial, final = 5554.391 307.85319 Final line search alpha, max atom move = 0.00013798699 0.042479736 Iterations, force evaluations = 10 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0329 | 0.034312 | 0.035723 | 0.8 | 78.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054814 | 0.0068778 | 0.0082741 | 1.7 | 15.78 Output | 5.0395e-05 | 5.2459e-05 | 5.4522e-05 | 0.0 | 0.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002342 | | | 5.37 Nlocal: 8626.5 ave 8946 max 8307 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 7554.5 ave 7874 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 238698 ave 247479 max 229917 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 477396 Ave neighs/atom = 27.670318 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) = 4.305 | 4.307 | 4.309 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 7967582.8 0 7967582.8 2.1992995e+08 Loop time of 2.8105e-06 on 2 procs for 0 steps with 17253 atoms 106.7% CPU use with 2 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 | | 2.811e-06 | | |100.00 Nlocal: 8626.5 ave 8946 max 8307 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 7557.5 ave 7877 max 7238 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 238845 ave 247635 max 230055 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 477690 Ave neighs/atom = 27.687359 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00