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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -48.7945 0) to (24.3958 48.7945 2.85531) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.67608 3.67608 2.85531 Created 293 atoms create_atoms CPU = 0.000215054 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.67608 3.67608 2.85531 Created 293 atoms create_atoms CPU = 8.91685e-05 secs 293 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 27 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 580 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.525 | 4.525 | 4.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2286.506 0 -2286.506 16926.176 72 0 -2317.4812 0 -2317.4812 -3417.3225 Loop time of 0.291659 on 1 procs for 72 steps with 580 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2286.5060158 -2317.4793786 -2317.48124013 Force two-norm initial, final = 85.284 0.129384 Force max component initial, final = 23.4472 0.0189623 Final line search alpha, max atom move = 1 0.0189623 Iterations, force evaluations = 72 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28168 | 0.28168 | 0.28168 | 0.0 | 96.58 Neigh | 0.0024359 | 0.0024359 | 0.0024359 | 0.0 | 0.84 Comm | 0.005168 | 0.005168 | 0.005168 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002371 | | | 0.81 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5799 ave 5799 max 5799 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: 78846 ave 78846 max 78846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78846 Ave neighs/atom = 135.941 Neighbor list builds = 1 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.529 | 4.529 | 4.529 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -2317.4812 0 -2317.4812 -3417.3225 6797.8149 74 0 -2317.4972 0 -2317.4972 -18.811404 6784.5013 Loop time of 0.00656891 on 1 procs for 2 steps with 580 atoms 152.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.48124013 -2317.49700202 -2317.497199 Force two-norm initial, final = 22.9007 0.15036 Force max component initial, final = 16.7416 0.0483619 Final line search alpha, max atom move = 0.00099363 4.80539e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0061491 | 0.0061491 | 0.0061491 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003059 | | | 4.66 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6320 ave 6320 max 6320 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: 78724 ave 78724 max 78724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78724 Ave neighs/atom = 135.731 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.667 | 4.667 | 4.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2317.4972 0 -2317.4972 -18.811404 Loop time of 9.53674e-07 on 1 procs for 0 steps with 580 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: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6320 ave 6320 max 6320 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: 78748 ave 78748 max 78748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78748 Ave neighs/atom = 135.772 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) = 4.667 | 4.667 | 4.667 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 -2317.4972 -2317.4972 24.377724 97.588923 2.851834 -18.811404 -18.811404 7.2474691 -75.088558 11.406877 2.2827678 292.69852 Loop time of 9.53674e-07 on 1 procs for 0 steps with 580 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: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6320 ave 6320 max 6320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39374 ave 39374 max 39374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78748 ave 78748 max 78748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78748 Ave neighs/atom = 135.772 Neighbor list builds = 0 Dangerous builds = 0 580 -2317.49719899525 eV 2.28276784199445 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00