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 (54.009218 85.049106 13.050371) with tilt (0 -0.04645746 0) 1 by 2 by 1 MPI processor grid reading atoms ... 3781 atoms read_data CPU = 0.514 seconds Changing box ... triclinic box = (0 0 0) to (54.009218 85.049106 13.050371) with tilt (0 -0.04645746 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 = 20 31 5 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) = 4.398 | 4.398 | 4.398 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1788811.5 0 1788811.5 2.2927029e+08 10 0 1767308.5 0 1767308.5 2.269103e+08 Loop time of 1.4396 on 2 procs for 10 steps with 3781 atoms 16.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 1788811.45570855 1768587.65741719 1767308.47875321 Force two-norm initial, final = 21201.608 2905.4475 Force max component initial, final = 6272.0641 400.62035 Final line search alpha, max atom move = 0.00023291536 0.093310636 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0050702 | 0.032943 | 0.060816 | 15.4 | 2.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59271 | 0.61703 | 0.64135 | 3.1 | 42.86 Output | 0.15297 | 0.17148 | 0.19 | 4.5 | 11.91 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6181 | | | 42.94 Nlocal: 1890.5 ave 1990 max 1791 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3430.5 ave 3530 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 52081.5 ave 54819 max 49344 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 104163 Ave neighs/atom = 27.549061 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) = 3.273 | 3.273 | 3.273 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 1767308.5 0 1767308.5 2.269103e+08 Loop time of 0.0329966 on 2 procs for 0 steps with 3781 atoms 16.6% 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 | | 0.033 | | |100.00 Nlocal: 1890.5 ave 1990 max 1791 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3427.5 ave 3527 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 52208.5 ave 54947 max 49470 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 104417 Ave neighs/atom = 27.616239 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:05