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 = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0.0000000 -33.736340 0.0000000) to (41.314917 33.736340 6.9834956) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7217048 4.3371628 4.6556638 Created 842 atoms create_atoms CPU = 0.001 seconds 842 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7217048 4.3371628 4.6556638 Created 842 atoms create_atoms CPU = 0.000 seconds 842 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 = 14 23 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1664 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 = 14 23 3 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) = 5.104 | 5.104 | 5.104 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6936.6695 0 -6936.6695 27418.429 85 0 -7097.1854 0 -7097.1854 -7090.0798 Loop time of 3.30794 on 1 procs for 85 steps with 1664 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6936.66952558261 -7097.17932573316 -7097.18544559219 Force two-norm initial, final = 274.42550 0.24971250 Force max component initial, final = 47.119509 0.082873104 Final line search alpha, max atom move = 0.57779260 0.047883466 Iterations, force evaluations = 85 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2792 | 3.2792 | 3.2792 | 0.0 | 99.13 Neigh | 0.018517 | 0.018517 | 0.018517 | 0.0 | 0.56 Comm | 0.0048999 | 0.0048999 | 0.0048999 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005301 | | | 0.16 Nlocal: 1664.00 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5079.00 ave 5079 max 5079 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: 107618.0 ave 107618 max 107618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107618 Ave neighs/atom = 64.674279 Neighbor list builds = 4 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.104 | 5.104 | 5.104 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -7097.1854 0 -7097.1854 -7090.0798 19467.389 88 0 -7097.3377 0 -7097.3377 -1287.0163 19398.165 Loop time of 0.113251 on 1 procs for 3 steps with 1664 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 = -7097.18544559219 -7097.33386416006 -7097.33765036529 Force two-norm initial, final = 116.02700 5.2461685 Force max component initial, final = 98.368618 5.2289592 Final line search alpha, max atom move = 6.2710559e-05 0.00032791096 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11253 | 0.11253 | 0.11253 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014 | 0.00014 | 0.00014 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005831 | | | 0.51 Nlocal: 1664.00 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5070.00 ave 5070 max 5070 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: 107594.0 ave 107594 max 107594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107594 Ave neighs/atom = 64.659856 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 = 14 23 3 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) = 5.239 | 5.239 | 5.239 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7097.3377 0 -7097.3377 -1287.0163 Loop time of 2e-06 on 1 procs for 0 steps with 1664 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1664.00 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5074.00 ave 5074 max 5074 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: 107676.0 ave 107676 max 107676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107676 Ave neighs/atom = 64.709135 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) = 5.239 | 5.239 | 5.239 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 -7097.3377 -7097.3377 41.270003 67.472679 6.966236 -1287.0163 -1287.0163 431.41236 -4319.8725 27.411229 2.2671825 1668.2907 Loop time of 2.4e-06 on 1 procs for 0 steps with 1664 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: 1664.00 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5074.00 ave 5074 max 5074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53838.0 ave 53838 max 53838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107676.0 ave 107676 max 107676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107676 Ave neighs/atom = 64.709135 Neighbor list builds = 0 Dangerous builds = 0 1664 -7097.33765036529 eV 2.2671824853858 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03