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 (201.71605 302.0113 57.372331) with tilt (0 -0.22704914 0) 2 by 2 by 1 MPI processor grid reading atoms ... 215874 atoms read_data CPU = 0.512 seconds Changing box ... triclinic box = (0 0 0) to (201.71605 302.0113 57.372331) with tilt (0 -0.22704914 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 = 73 109 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) = 26.29 | 26.31 | 26.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 99146173 0 99146173 2.1890217e+08 10 0 99057059 0 99057059 2.187347e+08 Loop time of 0.191709 on 4 procs for 10 steps with 215874 atoms 96.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 99146172.93033 99060621.9907129 99057059.4639748 Force two-norm initial, final = 68546.091 5075.6865 Force max component initial, final = 11813.242 314.64011 Final line search alpha, max atom move = 0.00018954709 0.059639117 Iterations, force evaluations = 10 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15358 | 0.1585 | 0.16396 | 1.0 | 82.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014135 | 0.019476 | 0.024336 | 2.9 | 10.16 Output | 0.00026229 | 0.00026719 | 0.00027962 | 0.0 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01346 | | | 7.02 Nlocal: 53968.5 ave 54894 max 53046 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 22878.5 ave 23795 max 21959 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 1.53869e+06 ave 1.56326e+06 max 1.51276e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 6154764 Ave neighs/atom = 28.510909 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) = 20.67 | 20.68 | 20.7 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 99057059 0 99057059 2.187347e+08 Loop time of 7.14075e-06 on 4 procs for 0 steps with 215874 atoms 98.0% 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 | | 7.141e-06 | | |100.00 Nlocal: 53968.5 ave 54894 max 53046 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 22875.2 ave 23795 max 21952 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 1.53952e+06 ave 1.56417e+06 max 1.51342e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 6158094 Ave neighs/atom = 28.526335 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01