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 -42.1448 0) to (14.8992 42.1448 5.11037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13495 6.19724 5.11037 Created 273 atoms create_atoms CPU = 0.000592947 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13495 6.19724 5.11037 Created 273 atoms create_atoms CPU = 0.000471115 secs 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 4 23 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 536 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 = 4 23 2 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) = 4.525 | 4.525 | 4.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1878.7469 0 -1878.7469 729.73946 67 0 -1891.5069 0 -1891.5069 -15280.497 Loop time of 0.215056 on 1 procs for 67 steps with 536 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 = -1878.74692987 -1891.50507136 -1891.50690409 Force two-norm initial, final = 24.464 0.127016 Force max component initial, final = 8.49136 0.0248977 Final line search alpha, max atom move = 1 0.0248977 Iterations, force evaluations = 67 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20491 | 0.20491 | 0.20491 | 0.0 | 95.28 Neigh | 0.004981 | 0.004981 | 0.004981 | 0.0 | 2.32 Comm | 0.0033085 | 0.0033085 | 0.0033085 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001862 | | | 0.87 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4504 ave 4504 max 4504 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: 75194 ave 75194 max 75194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75194 Ave neighs/atom = 140.287 Neighbor list builds = 2 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.525 | 4.525 | 4.525 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -1891.5069 0 -1891.5069 -15280.497 6417.8474 71 0 -1891.6387 0 -1891.6387 -6556.1969 6377.0863 Loop time of 0.00788188 on 1 procs for 4 steps with 536 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 = -1891.50690409 -1891.63683654 -1891.63872106 Force two-norm initial, final = 58.471 1.23476 Force max component initial, final = 43.1671 1.06743 Final line search alpha, max atom move = 0.000166919 0.000178174 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0074348 | 0.0074348 | 0.0074348 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003266 | | | 4.14 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4576 ave 4576 max 4576 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: 74984 ave 74984 max 74984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74984 Ave neighs/atom = 139.896 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 = 4 23 2 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) = 4.663 | 4.663 | 4.663 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1891.6387 0 -1891.6387 -6556.1969 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4576 ave 4576 max 4576 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: 75076 ave 75076 max 75076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75076 Ave neighs/atom = 140.067 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) = 4.663 | 4.663 | 4.663 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 -1891.6387 -1891.6387 14.856233 84.289686 5.092595 -6556.1969 -6556.1969 267.40673 -19785.602 -150.39586 2.4091593 287.22221 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4576 ave 4576 max 4576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37538 ave 37538 max 37538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75076 ave 75076 max 75076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75076 Ave neighs/atom = 140.067 Neighbor list builds = 0 Dangerous builds = 0 536 -1891.64140106352 eV 2.40915931564144 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00