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 (72.465259 111.90672 26.100816) with tilt (0 -0.069250592 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13350 atoms read_data CPU = 1.378 seconds Changing box ... triclinic box = (0 0 0) to (72.465259 111.90672 26.100816) with tilt (0 -0.069250592 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 = 27 41 10 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) = 4.975 | 4.975 | 4.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 6235207.1 0 6235207.1 2.2676433e+08 10 0 6192023 0 6192023 2.2542151e+08 Loop time of 3.80304 on 2 procs for 10 steps with 13350 atoms 16.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 6235207.11885485 6193944.01102023 6192023.04334402 Force two-norm initial, final = 31753.687 3826.4042 Force max component initial, final = 7149.0125 202.2242 Final line search alpha, max atom move = 0.00011036323 0.022318115 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016111 | 0.016952 | 0.017793 | 0.6 | 0.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6313 | 2.7218 | 2.8122 | 5.5 | 71.57 Output | 0.13004 | 0.15603 | 0.18202 | 6.6 | 4.10 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9083 | | | 23.88 Nlocal: 6675 ave 6942 max 6408 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6503 ave 6770 max 6236 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 184723 ave 192082 max 177364 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 369446 Ave neighs/atom = 27.673858 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) = 3.85 | 3.85 | 3.85 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 6192023 0 6192023 2.2542151e+08 Loop time of 3.782e-06 on 2 procs for 0 steps with 13350 atoms 119.0% 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 | | 3.782e-06 | | |100.00 Nlocal: 6675 ave 6942 max 6408 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6508 ave 6775 max 6241 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 185159 ave 192506 max 177812 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 370318 Ave neighs/atom = 27.739176 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:07