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 (161.14777 243.41209 47.810063) with tilt (0 -0.23683985 0) 2 by 2 by 1 MPI processor grid reading atoms ... 115830 atoms read_data CPU = 0.291 seconds Changing box ... triclinic box = (0 0 0) to (161.14777 243.41209 47.810063) with tilt (0 -0.23683985 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 = 59 88 18 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) = 15.46 | 15.47 | 15.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 57951501 0 57951501 2.3518963e+08 10 0 53209018 0 53209018 2.1894101e+08 Loop time of 0.0874129 on 4 procs for 10 steps with 115830 atoms 92.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 57951501.3688678 53211447.118092 53209018.3069156 Force two-norm initial, final = 15542287 5855.0912 Force max component initial, final = 2860621 481.4478 Final line search alpha, max atom move = 4.8444819e-05 0.023323652 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067651 | 0.069971 | 0.072433 | 0.7 | 80.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090422 | 0.011344 | 0.013531 | 1.6 | 12.98 Output | 0.00013568 | 0.00013859 | 0.00014392 | 0.0 | 0.16 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005959 | | | 6.82 Nlocal: 28957.5 ave 29565 max 28345 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 15406 ave 16026 max 14791 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 822360 ave 838540 max 804990 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 3289440 Ave neighs/atom = 28.39886 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) = 12.09 | 12.1 | 12.11 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 53209018 0 53209018 2.1894101e+08 Loop time of 4.902e-06 on 4 procs for 0 steps with 115830 atoms 107.1% 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 | | 4.902e-06 | | |100.00 Nlocal: 28957.5 ave 29570 max 28345 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 15402.8 ave 16018 max 14784 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 822399 ave 838645 max 805050 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 3289595 Ave neighs/atom = 28.400199 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00