LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61358 3.61358 3.61358 Created orthogonal box = (0 -66.6347 0) to (33.3156 66.6347 3.61358) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09532 5.09532 3.61358 Created 682 atoms create_atoms CPU = 0.00054884 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09532 5.09532 3.61358 Created 682 atoms create_atoms CPU = 0.00043416 secs 682 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 9 36 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1358 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 9 36 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.126 | 5.126 | 5.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4741.8325 0 -4741.8325 17564.633 106 0 -4800.9935 0 -4800.9935 -58.961967 Loop time of 1.67629 on 1 procs for 106 steps with 1358 atoms 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4741.83254723 -4800.98955839 -4800.9934817 Force two-norm initial, final = 47.7742 0.199464 Force max component initial, final = 12.5462 0.0380503 Final line search alpha, max atom move = 1 0.0380503 Iterations, force evaluations = 106 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6395 | 1.6395 | 1.6395 | 0.0 | 97.81 Neigh | 0.018012 | 0.018012 | 0.018012 | 0.0 | 1.07 Comm | 0.012549 | 0.012549 | 0.012549 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00621 | | | 0.37 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10716 ave 10716 max 10716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191900 ave 191900 max 191900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191900 Ave neighs/atom = 141.311 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.126 | 5.126 | 5.126 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -4800.9935 0 -4800.9935 -58.961967 16044.113 108 0 -4801.0041 0 -4801.0041 -118.02056 16044.746 Loop time of 0.045821 on 1 procs for 2 steps with 1358 atoms 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4800.9934817 -4801.00116873 -4801.00408521 Force two-norm initial, final = 13.0741 1.03713 Force max component initial, final = 11.6478 0.995035 Final line search alpha, max atom move = 7.63094e-05 7.59305e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044932 | 0.044932 | 0.044932 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006404 | | | 1.40 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10713 ave 10713 max 10713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191276 ave 191276 max 191276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191276 Ave neighs/atom = 140.851 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 9 36 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.264 | 5.264 | 5.264 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4801.0041 0 -4801.0041 -118.02056 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1358 atoms 314.6% CPU use with 1 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 | | 9.537e-07 | | |100.00 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10713 ave 10713 max 10713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191316 ave 191316 max 191316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191316 Ave neighs/atom = 140.881 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.264 | 5.264 | 5.264 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4801.0041 -4801.0041 33.277625 133.2695 3.6178433 -118.02056 -118.02056 -99.247777 -233.47336 -21.340537 2.3090955 156.99713 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1358 atoms 314.6% CPU use with 1 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 | | 9.537e-07 | | |100.00 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10713 ave 10713 max 10713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95658 ave 95658 max 95658 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191316 ave 191316 max 191316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191316 Ave neighs/atom = 140.881 Neighbor list builds = 0 Dangerous builds = 0 1358 -4801.01087520627 eV 2.30909546410598 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01