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 (107.05719 162.27473 28.685592) with tilt (0 -0.21390182 0) 1 by 2 by 1 MPI processor grid reading atoms ... 30780 atoms read_data CPU = 0.073 seconds Changing box ... triclinic box = (0 0 0) to (107.05719 162.27473 28.685592) with tilt (0 -0.21390182 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 = 39 59 11 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) = 10.29 | 10.29 | 10.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 17640270 0 17640270 2.6408232e+08 10 0 14177598 0 14177598 2.194444e+08 Loop time of 0.048021 on 2 procs for 10 steps with 30780 atoms 92.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 17640270.197875 14180981.9984042 14177598.1126002 Force two-norm initial, final = 13781882 5211.8006 Force max component initial, final = 3042295.3 455.48329 Final line search alpha, max atom move = 8.2982632e-05 0.037797202 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037632 | 0.038937 | 0.040241 | 0.7 | 81.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038675 | 0.005163 | 0.0064586 | 1.8 | 10.75 Output | 8.3046e-05 | 8.6543e-05 | 9.0039e-05 | 0.0 | 0.18 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003835 | | | 7.99 Nlocal: 15390 ave 15813 max 14967 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 11490 ave 11919 max 11061 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 429794 ave 441486 max 418101 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 859587 Ave neighs/atom = 27.926803 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) = 8.038 | 8.04 | 8.042 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 14177598 0 14177598 2.194444e+08 Loop time of 2.6445e-06 on 2 procs for 0 steps with 30780 atoms 113.4% 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 | | 2.645e-06 | | |100.00 Nlocal: 15390 ave 15813 max 14967 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 11491 ave 11920 max 11062 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 429814 ave 441504 max 418125 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 859629 Ave neighs/atom = 27.928168 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00