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 (174.67051 261.44262 57.372181) with tilt (0 -0.26220486 0) 2 by 2 by 1 MPI processor grid reading atoms ... 161820 atoms read_data CPU = 0.386 seconds Changing box ... triclinic box = (0 0 0) to (174.67051 261.44262 57.372181) with tilt (0 -0.26220486 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 = 64 95 21 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) = 20.61 | 20.62 | 20.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 80475015 0 80475015 2.3399525e+08 10 0 74303675 0 74303675 2.1886063e+08 Loop time of 0.103925 on 4 procs for 10 steps with 161820 atoms 93.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 80475015.4720962 74310264.2484398 74303674.5503815 Force two-norm initial, final = 17461227 7790.8349 Force max component initial, final = 2874947 752.73078 Final line search alpha, max atom move = 0.00018504987 0.13929273 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08175 | 0.084116 | 0.086579 | 0.7 | 80.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088989 | 0.01131 | 0.013633 | 1.8 | 10.88 Output | 0.00018864 | 0.00019213 | 0.00020173 | 0.0 | 0.18 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008307 | | | 7.99 Nlocal: 40455 ave 41244 max 39660 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 18661.5 ave 19470 max 17860 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 1.15052e+06 ave 1.17149e+06 max 1.12799e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 4602060 Ave neighs/atom = 28.439377 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) = 16.11 | 16.12 | 16.14 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 74303675 0 74303675 2.1886063e+08 Loop time of 6.001e-06 on 4 procs for 0 steps with 161820 atoms 112.5% 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 | | 6.001e-06 | | |100.00 Nlocal: 40455 ave 41250 max 39660 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 18657 ave 19459 max 17855 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 1.15062e+06 ave 1.1717e+06 max 1.12814e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 4602486 Ave neighs/atom = 28.44201 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00