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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -42.219711 0.0000000) to (21.108046 42.219711 3.6200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9665990 4.9665990 3.6200000 Created 273 atoms create_atoms CPU = 0.000 seconds 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9665990 4.9665990 3.6200000 Created 273 atoms create_atoms CPU = 0.001 seconds 273 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 29 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 540 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.479 | 4.479 | 4.479 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1879.2001 0 -1879.2001 16658.749 60 0 -1903.5786 0 -1903.5786 -2984.2685 Loop time of 1.59284 on 1 procs for 60 steps with 540 atoms 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1879.2000847684 -1903.57697430714 -1903.5785844971 Force two-norm initial, final = 29.633291 0.12786236 Force max component initial, final = 9.2392712 0.049246343 Final line search alpha, max atom move = 1.0000000 0.049246343 Iterations, force evaluations = 60 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5869 | 1.5869 | 1.5869 | 0.0 | 99.63 Neigh | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.09 Comm | 0.0026564 | 0.0026564 | 0.0026564 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00175 | | | 0.11 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829.00 ave 3829 max 3829 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: 41612.0 ave 41612 max 41612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41612 Ave neighs/atom = 77.059259 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -1903.5786 0 -1903.5786 -2984.2685 6452.1113 63 0 -1903.6014 0 -1903.6014 774.66119 6434.9715 Loop time of 0.0682373 on 1 procs for 3 steps with 540 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1903.5785844971 -1903.60142527743 -1903.60143627294 Force two-norm initial, final = 24.371575 0.18150675 Force max component initial, final = 18.510682 0.13313253 Final line search alpha, max atom move = 0.0086254074 0.0011483223 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067604 | 0.067604 | 0.067604 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000151 | 0.000151 | 0.000151 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004824 | | | 0.71 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807.00 ave 3807 max 3807 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: 41648.0 ave 41648 max 41648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41648 Ave neighs/atom = 77.125926 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.616 | 4.616 | 4.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1903.6014 0 -1903.6014 774.66119 Loop time of 2.2e-06 on 1 procs for 0 steps with 540 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: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807.00 ave 3807 max 3807 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: 41656.0 ave 41656 max 41656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41656 Ave neighs/atom = 77.140741 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) = 4.616 | 4.616 | 4.616 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 -1903.6014 -1903.6014 21.079258 84.439423 3.6153143 774.66119 774.66119 0.10731286 2290.7719 33.104376 2.3127539 280.80719 Loop time of 2.4e-06 on 1 procs for 0 steps with 540 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807.00 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20828.0 ave 20828 max 20828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41656.0 ave 41656 max 41656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41656 Ave neighs/atom = 77.140741 Neighbor list builds = 0 Dangerous builds = 0 540 -1903.60143627294 eV 2.31275385931104 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01