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 = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -42.217 0) to (51.7001 42.217 9.85882) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58001 6.14006 6.57254 Created 1326 atoms create_atoms CPU = 0.000396013 secs 1326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.58001 6.14006 6.57254 Created 1326 atoms create_atoms CPU = 0.000315905 secs 1326 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 13 21 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 8.365 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 2592 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 6.087 | 6.087 | 6.087 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6810.3826 0 -6810.3826 -3519.126 17 0 -6830.8161 0 -6830.8161 -8057.1055 Loop time of 0.178866 on 1 procs for 17 steps with 2592 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6810.38257666 -6830.80969188 -6830.8160665 Force two-norm initial, final = 14.428 0.193776 Force max component initial, final = 2.25723 0.0204865 Final line search alpha, max atom move = 1 0.0204865 Iterations, force evaluations = 17 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17612 | 0.17612 | 0.17612 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001423 | | | 0.80 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8662 ave 8662 max 8662 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: 358872 ave 358872 max 358872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358872 Ave neighs/atom = 138.454 Neighbor list builds = 0 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.088 | 6.088 | 6.088 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -6830.8161 0 -6830.8161 -8057.1055 43036.104 23 0 -6831.7408 0 -6831.7408 -1140.7813 42653.73 Loop time of 0.0574429 on 1 procs for 6 steps with 2592 atoms 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6830.8160665 -6831.73606893 -6831.74076114 Force two-norm initial, final = 290.861 7.5549 Force max component initial, final = 224.808 7.05331 Final line search alpha, max atom move = 7.46715e-05 0.000526681 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055604 | 0.055604 | 0.055604 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001467 | | | 2.55 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8701 ave 8701 max 8701 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: 361860 ave 361860 max 361860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361860 Ave neighs/atom = 139.606 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 6.226 | 6.226 | 6.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6831.7408 0 -6831.7408 -1140.7813 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2592 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 | | 2.146e-06 | | |100.00 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8704 ave 8704 max 8704 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: 362268 ave 362268 max 362268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362268 Ave neighs/atom = 139.764 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) = 6.226 | 6.226 | 6.226 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 -6831.7408 -6831.7408 51.52965 84.433919 9.803539 -1140.7813 -1140.7813 264.06576 -3786.8588 100.4492 2.6021819 1776.4279 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8704 ave 8704 max 8704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181134 ave 181134 max 181134 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362268 ave 362268 max 362268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362268 Ave neighs/atom = 139.764 Neighbor list builds = 0 Dangerous builds = 0 2592 -6752.07755117566 eV 2.602181857784 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00