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 (146.28965 219.33717 52.20177) with tilt (0 -0.068607208 0) 1 by 2 by 1 MPI processor grid reading atoms ... 105644 atoms read_data CPU = 8.360 seconds Changing box ... triclinic box = (0 0 0) to (146.28965 219.33717 52.20177) with tilt (0 -0.068607208 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 = 54 80 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) = 26.34 | 26.35 | 26.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 48675112 0 48675112 2.2414828e+08 10 0 48585632 0 48585632 2.2379721e+08 Loop time of 6.07136 on 2 procs for 10 steps with 105644 atoms 16.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 48675111.5581882 48587886.9615445 48585631.6324494 Force two-norm initial, final = 58675.385 4192.4772 Force max component initial, final = 11192.113 320.47677 Final line search alpha, max atom move = 9.577103e-05 0.03069239 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20616 | 0.40361 | 0.60106 | 31.1 | 6.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.9887 | 4.2476 | 4.5066 | 12.6 | 69.96 Output | 0.00024682 | 0.00025705 | 0.00026729 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.42 | | | 23.39 Nlocal: 52822 ave 53900 max 51744 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 23257 ave 24335 max 22179 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.50423e+06 ave 1.53496e+06 max 1.47351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3008468 Ave neighs/atom = 28.477415 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) = 20.72 | 20.72 | 20.73 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 48585632 0 48585632 2.2379721e+08 Loop time of 0.0275102 on 2 procs for 0 steps with 105644 atoms 20.0% 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 | | 0.02751 | | |100.00 Nlocal: 52822 ave 53900 max 51744 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 23251.5 ave 24330 max 22173 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.50383e+06 ave 1.53452e+06 max 1.47314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3007660 Ave neighs/atom = 28.469766 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:19