LAMMPS (24 Dec 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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -43.566267 0.0000000) to (21.781111 43.566267 4.0446508) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2575096 5.2575096 4.0446508 Created 233 atoms create_atoms CPU = 0.000 seconds 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2575096 5.2575096 4.0446508 Created 233 atoms create_atoms CPU = 0.000 seconds 233 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 ghost atom cutoff = 7 binsize = 3.5, bins = 7 25 2 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 456 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1518.8323 0 -1518.8323 -518.02386 49 0 -1525.3586 0 -1525.3586 -7719.964 Loop time of 0.880131 on 1 procs for 49 steps with 456 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1518.83228169763 -1525.35709360587 -1525.35859727948 Force two-norm initial, final = 9.7872042 0.090183262 Force max component initial, final = 2.8500793 0.021586551 Final line search alpha, max atom move = 1.0000000 0.021586551 Iterations, force evaluations = 49 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87593 | 0.87593 | 0.87593 | 0.0 | 99.52 Neigh | 0.0009556 | 0.0009556 | 0.0009556 | 0.0 | 0.11 Comm | 0.0019599 | 0.0019599 | 0.0019599 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001289 | | | 0.15 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3469.00 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35910.0 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 78.750000 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -1525.3586 0 -1525.3586 -7719.964 7676.114 55 0 -1525.5219 0 -1525.5219 -1010.0563 7608.7912 Loop time of 0.0708326 on 1 procs for 6 steps with 456 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1525.35859727948 -1525.52126750936 -1525.52187817296 Force two-norm initial, final = 51.235103 0.33062015 Force max component initial, final = 38.484131 0.21574019 Final line search alpha, max atom move = 0.00073299663 0.00015813683 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070281 | 0.070281 | 0.070281 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001251 | 0.0001251 | 0.0001251 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004264 | | | 0.60 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3036.00 ave 3036 max 3036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35664.0 ave 35664 max 35664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35664 Ave neighs/atom = 78.210526 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 ghost atom cutoff = 7 binsize = 3.5, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.596 | 4.596 | 4.596 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1525.5219 0 -1525.5219 -1010.0563 Loop time of 2.20002e-06 on 1 procs for 0 steps with 456 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109.00 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37090.0 ave 37090 max 37090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37090 Ave neighs/atom = 81.337719 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) = 4.596 | 4.596 | 4.596 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 -1525.5219 -1525.5219 21.708234 87.132534 4.0226368 -1010.0563 -1010.0563 -42.707965 -2942.2799 -45.180968 2.5536926 346.6205 Loop time of 2.40002e-06 on 1 procs for 0 steps with 456 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109.00 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18545.0 ave 18545 max 18545 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37090.0 ave 37090 max 37090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37090 Ave neighs/atom = 81.337719 Neighbor list builds = 0 Dangerous builds = 0 456 -1525.52187817296 eV 2.55369256928063 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01