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 (120.57975 180.30525 38.247682) with tilt (0 -0.25321806 0) 1 by 2 by 1 MPI processor grid reading atoms ... 51360 atoms read_data CPU = 0.121 seconds Changing box ... triclinic box = (0 0 0) to (120.57975 180.30525 38.247682) with tilt (0 -0.25321806 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 = 44 66 14 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) = 15.08 | 15.08 | 15.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 28154633 0 28154633 2.5418821e+08 10 0 23635431 0 23635431 2.1927428e+08 Loop time of 0.0798177 on 2 procs for 10 steps with 51360 atoms 97.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 28154633.3033169 23640099.1130965 23635430.5349598 Force two-norm initial, final = 15615482 7524.483 Force max component initial, final = 3024655.7 567.0498 Final line search alpha, max atom move = 0.00014570321 0.082620975 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064099 | 0.066072 | 0.068044 | 0.8 | 82.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047847 | 0.0067392 | 0.0086937 | 2.4 | 8.44 Output | 0.00013268 | 0.00013914 | 0.0001456 | 0.0 | 0.17 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006868 | | | 8.60 Nlocal: 25680 ave 26316 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 15095 ave 15739 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 722156 ave 740024 max 704288 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1444312 Ave neighs/atom = 28.12134 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) = 11.71 | 11.71 | 11.71 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 23635431 0 23635431 2.1927428e+08 Loop time of 2.936e-06 on 2 procs for 0 steps with 51360 atoms 119.2% 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 | | 2.936e-06 | | |100.00 Nlocal: 25680 ave 26316 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 15093.5 ave 15738 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 722284 ave 740164 max 704404 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1444568 Ave neighs/atom = 28.126324 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00