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 (257.02636 389.43538 78.302701) with tilt (0 -0.058572926 0) 2 by 2 by 1 MPI processor grid reading atoms ... 494334 atoms read_data CPU = 1.184 seconds Changing box ... triclinic box = (0 0 0) to (257.02636 389.43538 78.302701) with tilt (0 -0.058572926 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 = 94 142 29 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) = 54.18 | 54.5 | 54.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2.2697469e+08 0 2.2697469e+08 2.2348635e+08 10 0 2.2681093e+08 0 2.2681093e+08 2.2334946e+08 Loop time of 0.33263 on 4 procs for 10 steps with 494334 atoms 97.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 226974691.654332 226815637.983661 226810932.387347 Force two-norm initial, final = 130181.24 7478.5037 Force max component initial, final = 23753.792 264.44413 Final line search alpha, max atom move = 9.8907476e-05 0.026155501 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26714 | 0.27349 | 0.28411 | 1.2 | 82.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015864 | 0.026618 | 0.032871 | 4.0 | 8.00 Output | 0.00051506 | 0.00052122 | 0.00053002 | 0.0 | 0.16 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.032 | | | 9.62 Nlocal: 123584 ave 125154 max 122016 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 38661.8 ave 40233 max 37084 min Histogram: 1 1 0 0 0 0 0 0 0 2 Neighs: 3.57212e+06 ave 3.61412e+06 max 3.52744e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 14288460 Ave neighs/atom = 28.904465 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) = 42.93 | 43.25 | 43.37 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 2.2681093e+08 0 2.2681093e+08 2.2334946e+08 Loop time of 6.427e-06 on 4 procs for 0 steps with 494334 atoms 116.7% 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 | | 6.427e-06 | | |100.00 Nlocal: 123584 ave 125160 max 122016 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 38657.5 ave 40238 max 37068 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 3.5731e+06 ave 3.61633e+06 max 3.52748e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 14292396 Ave neighs/atom = 28.912428 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02