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 (90.921336 138.76433 26.100849) with tilt (0 -0.055193448 0) 1 by 2 by 1 MPI processor grid reading atoms ... 20770 atoms read_data CPU = 1.765 seconds Changing box ... triclinic box = (0 0 0) to (90.921336 138.76433 26.100849) with tilt (0 -0.055193448 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 = 33 51 10 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) = 8.932 | 9.125 | 9.318 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 9639791 0 9639791 2.255474e+08 10 0 9597143.8 0 9597143.8 2.2469616e+08 Loop time of 5.08608 on 2 procs for 10 steps with 20770 atoms 15.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 9639791.03555561 9599343.49213552 9597143.79740439 Force two-norm initial, final = 33720.904 3602.7891 Force max component initial, final = 8005.2329 370.97338 Final line search alpha, max atom move = 0.00016429823 0.06095027 Iterations, force evaluations = 10 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029863 | 0.03112 | 0.032377 | 0.7 | 0.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.1075 | 4.1089 | 4.1103 | 0.1 | 80.79 Output | 0.00015559 | 0.00016387 | 0.00017214 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9459 | | | 18.60 Nlocal: 10385 ave 10720 max 10050 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 8926 ave 9261 max 8591 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 289586 ave 298914 max 280258 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 579172 Ave neighs/atom = 27.885026 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) = 6.682 | 6.875 | 7.068 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 9597143.8 0 9597143.8 2.2469616e+08 Loop time of 3.221e-06 on 2 procs for 0 steps with 20770 atoms 124.2% 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 | | 3.221e-06 | | |100.00 Nlocal: 10385 ave 10720 max 10050 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 8927 ave 9263 max 8591 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 289799 ave 299108 max 280490 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 579598 Ave neighs/atom = 27.905537 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:08