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 (220.11412 331.24389 65.252244) with tilt (0 -0.05699614 0) 2 by 2 by 1 MPI processor grid reading atoms ... 300070 atoms read_data CPU = 0.712 seconds Changing box ... triclinic box = (0 0 0) to (220.11412 331.24389 65.252244) with tilt (0 -0.05699614 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 = 80 120 24 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) = 36.55 | 36.76 | 36.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1.4482633e+08 0 1.4482633e+08 2.3300647e+08 10 0 1.377695e+08 0 1.377695e+08 2.2347564e+08 Loop time of 0.196612 on 4 procs for 10 steps with 300070 atoms 95.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 144826333.703864 137779157.978151 137769502.074549 Force two-norm initial, final = 18629266 9698.2272 Force max component initial, final = 3295557.4 1277.9322 Final line search alpha, max atom move = 0.00012749732 0.16293293 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15185 | 0.15611 | 0.161 | 0.8 | 79.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012658 | 0.017562 | 0.021882 | 2.5 | 8.93 Output | 0.00082809 | 0.00083277 | 0.00084377 | 0.0 | 0.42 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02211 | | | 11.24 Nlocal: 75017.5 ave 76130 max 73900 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 28248 ave 29382 max 27119 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 2.16496e+06 ave 2.19462e+06 max 2.1331e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 8659820 Ave neighs/atom = 28.859333 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) = 28.67 | 28.88 | 29.09 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 1.377695e+08 0 1.377695e+08 2.2347564e+08 Loop time of 6.20125e-06 on 4 procs for 0 steps with 300070 atoms 120.9% 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 | | 6.201e-06 | | |100.00 Nlocal: 75017.5 ave 76130 max 73900 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 28241.5 ave 29377 max 27112 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 2.16519e+06 ave 2.19514e+06 max 2.13313e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 8660745 Ave neighs/atom = 28.862415 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01