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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -42.4673 0) to (42.4633 42.4673 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63672 5.63672 3.99461 Created 453 atoms create_atoms CPU = 0.000324965 secs 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63672 5.63672 3.99461 Created 453 atoms create_atoms CPU = 0.000144005 secs 453 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 12 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 902 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 12 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 4.955 | 4.955 | 4.955 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2927.3765 0 -2927.3765 6719.0637 83 0 -2958.4 0 -2958.4 -369.29376 Loop time of 0.945321 on 1 procs for 83 steps with 902 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2927.376499 -2958.39758798 -2958.39996284 Force two-norm initial, final = 21.1241 0.113022 Force max component initial, final = 5.10403 0.0298296 Final line search alpha, max atom move = 1 0.0298296 Iterations, force evaluations = 83 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92956 | 0.92956 | 0.92956 | 0.0 | 98.33 Neigh | 0.0067868 | 0.0067868 | 0.0067868 | 0.0 | 0.72 Comm | 0.0055578 | 0.0055578 | 0.0055578 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003418 | | | 0.36 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6273 ave 6273 max 6273 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: 117220 ave 117220 max 117220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117220 Ave neighs/atom = 129.956 Neighbor list builds = 2 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.955 | 4.955 | 4.955 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -2958.4 0 -2958.4 -369.29376 14406.945 86 0 -2958.4132 0 -2958.4132 -429.86149 14409.253 Loop time of 0.036906 on 1 procs for 3 steps with 902 atoms 108.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2958.39996284 -2958.41241583 -2958.41317604 Force two-norm initial, final = 8.99893 1.22552 Force max component initial, final = 7.125 0.958899 Final line search alpha, max atom move = 0.000562203 0.000539096 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036163 | 0.036163 | 0.036163 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005648 | | | 1.53 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 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: 118076 ave 118076 max 118076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118076 Ave neighs/atom = 130.905 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 12 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2958.4132 0 -2958.4132 -429.86149 Loop time of 9.53674e-07 on 1 procs for 0 steps with 902 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: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 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: 118012 ave 118012 max 118012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118012 Ave neighs/atom = 130.834 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) = 5.093 | 5.093 | 5.093 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 -2958.4132 -2958.4132 42.377523 84.934528 4.003332 -429.86149 -429.86149 83.610904 -1480.0489 106.85357 2.5221501 174.83954 Loop time of 1.90735e-06 on 1 procs for 0 steps with 902 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 | | 1.907e-06 | | |100.00 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59006 ave 59006 max 59006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118012 ave 118012 max 118012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118012 Ave neighs/atom = 130.834 Neighbor list builds = 0 Dangerous builds = 0 902 -2958.4131760419 eV 2.5221500550728 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01