LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -66.432 0) to (66.4279 66.432 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67971 5.67971 4.05018 Created 1078 atoms create_atoms CPU = 0.000292063 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67971 5.67971 4.05018 Created 1078 atoms create_atoms CPU = 0.000187159 secs 1078 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 16 32 1 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2128 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 16 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 6.046 | 6.046 | 6.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7585.7147 0 -7585.7147 -1138.8719 139 0 -7609.4297 0 -7609.4297 -3765.6846 Loop time of 1.94444 on 1 procs for 139 steps with 2128 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7585.71467076 -7609.4296924 -7609.4296924 Force two-norm initial, final = 16.329 0.00504903 Force max component initial, final = 3.77474 0.00061871 Final line search alpha, max atom move = 0.000488281 3.02105e-07 Iterations, force evaluations = 139 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8854 | 1.8854 | 1.8854 | 0.0 | 96.96 Neigh | 0.026017 | 0.026017 | 0.026017 | 0.0 | 1.34 Comm | 0.020512 | 0.020512 | 0.020512 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01255 | | | 0.65 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12862 ave 12862 max 12862 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: 297648 ave 297648 max 297648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297648 Ave neighs/atom = 139.872 Neighbor list builds = 4 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 : 139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.047 | 6.047 | 6.047 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139 0 -7609.4297 0 -7609.4297 -3765.6846 35746.372 146 0 -7609.629 0 -7609.629 -503.54148 35593.005 Loop time of 0.275491 on 1 procs for 7 steps with 2128 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7609.4296924 -7609.6290214 -7609.6290214 Force two-norm initial, final = 115.932 0.0898436 Force max component initial, final = 92.5265 0.0470979 Final line search alpha, max atom move = 1.29592e-06 6.10352e-08 Iterations, force evaluations = 7 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26452 | 0.26452 | 0.26452 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026462 | 0.0026462 | 0.0026462 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008329 | | | 3.02 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12852 ave 12852 max 12852 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: 297612 ave 297612 max 297612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297612 Ave neighs/atom = 139.855 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 16 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 6.184 | 6.184 | 6.184 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7609.629 0 -7609.629 -503.54148 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12862 ave 12862 max 12862 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: 297716 ave 297716 max 297716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297716 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.184 | 6.184 | 6.184 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 -7609.629 -7609.629 66.36519 132.86391 4.0366147 -503.54148 -503.54148 -0.31920505 -1512.4182 2.1129558 2.5768236 616.33086 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12862 ave 12862 max 12862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148858 ave 148858 max 148858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297716 ave 297716 max 297716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297716 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 2128 -7609.62699198022 eV 2.57682357185535 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02