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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -57.1497 0) to (28.573 57.1497 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.15252 5.15252 3.6584 Created 490 atoms create_atoms CPU = 0.000209808 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.15252 5.15252 3.6584 Created 490 atoms create_atoms CPU = 0.000161171 secs 490 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 = 8 32 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 977 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 = 8 32 2 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) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3746.79 0 -3746.79 18589.345 220 0 -3804.6018 0 -3804.6018 -7578.7615 Loop time of 1.40915 on 1 procs for 220 steps with 977 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3746.79000708 -3804.59819038 -3804.60178691 Force two-norm initial, final = 50.5521 0.178195 Force max component initial, final = 13.2248 0.044963 Final line search alpha, max atom move = 1 0.044963 Iterations, force evaluations = 220 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3682 | 1.3682 | 1.3682 | 0.0 | 97.09 Neigh | 0.011726 | 0.011726 | 0.011726 | 0.0 | 0.83 Comm | 0.018961 | 0.018961 | 0.018961 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01026 | | | 0.73 Nlocal: 977 ave 977 max 977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7368 ave 7368 max 7368 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: 136138 ave 136138 max 136138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136138 Ave neighs/atom = 139.343 Neighbor list builds = 3 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 : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220 0 -3804.6018 0 -3804.6018 -7578.7615 11947.925 265 0 -3819.0384 0 -3819.0384 -16806.898 12036.66 Loop time of 0.140969 on 1 procs for 45 steps with 977 atoms 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3804.60178691 -3819.03611984 -3819.03838288 Force two-norm initial, final = 474.873 3.85013 Force max component initial, final = 392.721 1.96721 Final line search alpha, max atom move = 0.000267576 0.000526378 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1304 | 0.1304 | 0.1304 | 0.0 | 92.50 Neigh | 0.0026741 | 0.0026741 | 0.0026741 | 0.0 | 1.90 Comm | 0.0018675 | 0.0018675 | 0.0018675 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00603 | | | 4.28 Nlocal: 977 ave 977 max 977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 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: 137154 ave 137154 max 137154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137154 Ave neighs/atom = 140.383 Neighbor list builds = 1 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 = 8 32 2 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) = 5.145 | 5.145 | 5.145 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3819.0384 0 -3819.0384 -16806.898 Loop time of 9.53674e-07 on 1 procs for 0 steps with 977 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: 977 ave 977 max 977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 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: 137158 ave 137158 max 137158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137158 Ave neighs/atom = 140.387 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) = 5.145 | 5.145 | 5.145 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 -3819.0384 -3819.0384 27.556688 114.2995 3.821507 -16806.898 -16806.898 133.66715 -50280.836 -273.52609 2.274482 329.21526 Loop time of 1.19209e-06 on 1 procs for 0 steps with 977 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 | | 1.192e-06 | | |100.00 Nlocal: 977 ave 977 max 977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68579 ave 68579 max 68579 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137158 ave 137158 max 137158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137158 Ave neighs/atom = 140.387 Neighbor list builds = 0 Dangerous builds = 0 977 -3819.03838288283 eV 2.2744819866422 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01