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 (66.490325 99.167888 19.122882) with tilt (0 -0.22960461 0) 1 by 2 by 1 MPI processor grid reading atoms ... 7788 atoms read_data CPU = 0.020 seconds Changing box ... triclinic box = (0 0 0) to (66.490325 99.167888 19.122882) with tilt (0 -0.22960461 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 = 25 36 7 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) = 4.882 | 4.883 | 4.883 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 5657831.3 0 5657831.3 3.2498384e+08 10 0 3612203.1 0 3612203.1 2.2074552e+08 Loop time of 0.0103006 on 2 procs for 10 steps with 7788 atoms 99.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 5657831.30926476 3614344.06697563 3612203.05051784 Force two-norm initial, final = 10501350 4696.0866 Force max component initial, final = 2948392.9 671.75195 Final line search alpha, max atom move = 0.00012507647 0.084020365 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0078723 | 0.008373 | 0.0088738 | 0.5 | 81.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052805 | 0.0010025 | 0.001477 | 1.5 | 9.73 Output | 3.2672e-05 | 3.3563e-05 | 3.4454e-05 | 0.0 | 0.33 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008915 | | | 8.65 Nlocal: 3894 ave 4068 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 4944.5 ave 5123 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 107389 ave 112132 max 102646 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 214778 Ave neighs/atom = 27.578069 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) = 3.757 | 3.758 | 3.758 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 3612203.1 0 3612203.1 2.2074552e+08 Loop time of 2.269e-06 on 2 procs for 0 steps with 7788 atoms 110.2% 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 | | 2.269e-06 | | |100.00 Nlocal: 3894 ave 4068 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 4947.5 ave 5126 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 107416 ave 112152 max 102680 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 214832 Ave neighs/atom = 27.585003 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00