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 (164.74576 250.67105 52.20178) with tilt (0 -0.06092129 0) 2 by 2 by 1 MPI processor grid reading atoms ... 135968 atoms read_data CPU = 0.330 seconds Changing box ... triclinic box = (0 0 0) to (164.74576 250.67105 52.20178) with tilt (0 -0.06092129 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 = 60 91 19 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) = 19.69 | 19.9 | 20.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 68561805 0 68561805 2.4176852e+08 10 0 62514623 0 62514623 2.2374576e+08 Loop time of 0.0853997 on 4 procs for 10 steps with 135968 atoms 91.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 68561804.7747096 62522952.6217513 62514622.6013597 Force two-norm initial, final = 17927673 7380.5479 Force max component initial, final = 3484790.6 609.9669 Final line search alpha, max atom move = 7.7489639e-05 0.047266114 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065664 | 0.067852 | 0.070082 | 0.6 | 79.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084764 | 0.010676 | 0.012801 | 1.6 | 12.50 Output | 0.00016256 | 0.00016579 | 0.00017084 | 0.0 | 0.19 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006705 | | | 7.85 Nlocal: 33992 ave 34656 max 33320 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 17020.5 ave 17703 max 16344 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 970791 ave 988600 max 951560 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 3883164 Ave neighs/atom = 28.559396 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) = 15.19 | 15.4 | 15.6 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 62514623 0 62514623 2.2374576e+08 Loop time of 5.2475e-06 on 4 procs for 0 steps with 135968 atoms 104.8% 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 | | 5.248e-06 | | |100.00 Nlocal: 33992 ave 34656 max 33324 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 17016.2 ave 17694 max 16338 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 970293 ave 987960 max 951328 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3881172 Ave neighs/atom = 28.544746 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00