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 (242.28447 365.11813 76.496625) with tilt (0 -0.25204233 0) 2 by 2 by 1 MPI processor grid reading atoms ... 417960 atoms read_data CPU = 1.000 seconds Changing box ... triclinic box = (0 0 0) to (242.28447 365.11813 76.496625) with tilt (0 -0.25204233 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 = 88 132 28 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) = 48.09 | 48.11 | 48.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1.918323e+08 0 1.918323e+08 2.1877804e+08 10 0 1.9170681e+08 0 1.9170681e+08 2.186564e+08 Loop time of 0.408557 on 4 procs for 10 steps with 417960 atoms 97.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 191832298.859636 191709607.414822 191706808.920399 Force two-norm initial, final = 97627.026 4089.558 Force max component initial, final = 15202.587 223.35856 Final line search alpha, max atom move = 9.9284202e-05 0.022175976 Iterations, force evaluations = 10 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33747 | 0.34347 | 0.35573 | 1.2 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020606 | 0.032908 | 0.03885 | 4.0 | 8.05 Output | 0.00044654 | 0.00045215 | 0.00046457 | 0.0 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03173 | | | 7.77 Nlocal: 104490 ave 105976 max 103008 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 34203.8 ave 35682 max 32721 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 2.99357e+06 ave 3.03284e+06 max 2.95206e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 11974296 Ave neighs/atom = 28.649383 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) = 37.96 | 37.98 | 38 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 1.9170681e+08 0 1.9170681e+08 2.186564e+08 Loop time of 6.02125e-06 on 4 procs for 0 steps with 417960 atoms 128.7% 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 | | 6.021e-06 | | |100.00 Nlocal: 104490 ave 105968 max 103016 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 34200.2 ave 35673 max 32724 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 2.99291e+06 ave 3.03165e+06 max 2.95182e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 11971656 Ave neighs/atom = 28.643066 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02