LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.49213 3.49213 3.49213 Created orthogonal box = (0 -36.6292 0) to (44.8572 36.6292 8.55393) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7091 5.32738 5.70262 Created 1322 atoms create_atoms CPU = 0.000602007 secs 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7091 5.32738 5.70262 Created 1322 atoms create_atoms CPU = 0.000473022 secs 1322 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 12 19 3 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 7.998 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2598 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 12 19 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 6.931 | 6.931 | 6.931 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8539.1475 0 -8539.1475 1931.862 84 0 -8598.7277 0 -8598.7277 -11701.913 Loop time of 1.66111 on 1 procs for 84 steps with 2598 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 = -8539.14746641 -8598.72071108 -8598.72768634 Force two-norm initial, final = 51.4638 0.212074 Force max component initial, final = 7.05519 0.0366013 Final line search alpha, max atom move = 1 0.0366013 Iterations, force evaluations = 84 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6152 | 1.6152 | 1.6152 | 0.0 | 97.24 Neigh | 0.027729 | 0.027729 | 0.027729 | 0.0 | 1.67 Comm | 0.0094025 | 0.0094025 | 0.0094025 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008751 | | | 0.53 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9626 ave 9626 max 9626 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: 514068 ave 514068 max 514068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514068 Ave neighs/atom = 197.871 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.931 | 6.931 | 6.931 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -8598.7277 0 -8598.7277 -11701.913 28109.663 90 0 -8599.6059 0 -8599.6059 -2241.9259 27847.586 Loop time of 0.060256 on 1 procs for 6 steps with 2598 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8598.72768634 -8599.60128464 -8599.60588377 Force two-norm initial, final = 263.16 5.54639 Force max component initial, final = 203.715 5.39566 Final line search alpha, max atom move = 5.81903e-05 0.000313975 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058573 | 0.058573 | 0.058573 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001336 | | | 2.22 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9606 ave 9606 max 9606 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: 513920 ave 513920 max 513920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513920 Ave neighs/atom = 197.814 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 12 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 7.067 | 7.067 | 7.067 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8599.6059 0 -8599.6059 -2241.9259 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2598 atoms 0.0% 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: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9634 ave 9634 max 9634 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: 515004 ave 515004 max 515004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515004 Ave neighs/atom = 198.231 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) = 7.067 | 7.067 | 7.067 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 -8599.6059 -8599.6059 44.610114 73.25847 8.521114 -2241.9259 -2241.9259 -71.265242 -6963.7538 309.24144 2.2612461 1541.593 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2598 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9634 ave 9634 max 9634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257502 ave 257502 max 257502 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515004 ave 515004 max 515004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515004 Ave neighs/atom = 198.231 Neighbor list builds = 0 Dangerous builds = 0 2598 -8489.90888754408 eV 2.26124612737773 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01