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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -58.0153 0) to (58.0112 58.0153 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74368 5.74368 4.08165 Created 810 atoms create_atoms CPU = 0.000352144 secs 810 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74368 5.74368 4.08165 Created 810 atoms create_atoms CPU = 0.00022006 secs 810 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 10 20 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1596 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 11.07 | 11.07 | 11.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5688.2046 0 -5688.2046 -1938.6502 229 0 -5704.6686 0 -5704.6686 -8123.713 Loop time of 8.23508 on 1 procs for 229 steps with 1596 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5688.20463277 -5704.66856474 -5704.66856474 Force two-norm initial, final = 12.0099 2.98227e-06 Force max component initial, final = 2.49256 6.67395e-07 Final line search alpha, max atom move = 1 6.67395e-07 Iterations, force evaluations = 229 437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1416 | 8.1416 | 8.1416 | 0.0 | 98.87 Neigh | 0.030592 | 0.030592 | 0.030592 | 0.0 | 0.37 Comm | 0.044697 | 0.044697 | 0.044697 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01817 | | | 0.22 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17570 ave 17570 max 17570 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: 678696 ave 678696 max 678696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678696 Ave neighs/atom = 425.248 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 : 229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.07 | 11.07 | 11.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 229 0 -5704.6686 0 -5704.6686 -8123.713 27473.929 1229 0 -5705.0974 0 -5705.0974 -1779.5299 27285.226 Loop time of 37.8963 on 1 procs for 1000 steps with 1596 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5704.66856474 -5705.09737696 -5705.09737696 Force two-norm initial, final = 171.124 0.00752106 Force max component initial, final = 128.98 0.00406989 Final line search alpha, max atom move = 0.122953 0.000500405 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.167 | 37.167 | 37.167 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18159 | 0.18159 | 0.18159 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5476 | | | 1.45 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17542 ave 17542 max 17542 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: 678888 ave 678888 max 678888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678888 Ave neighs/atom = 425.368 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 10.58 | 10.58 | 10.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5705.0974 0 -5705.0974 -1779.5299 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17570 ave 17570 max 17570 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: 679992 ave 679992 max 679992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679992 Ave neighs/atom = 426.06 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) = 10.58 | 10.58 | 10.58 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 -5705.0974 -5705.0974 57.891114 116.0306 4.06203 -1779.5299 -1779.5299 -0.23848764 -5338.1626 -0.18855645 2.5731459 384.30018 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17570 ave 17570 max 17570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339996 ave 339996 max 339996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679992 ave 679992 max 679992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679992 Ave neighs/atom = 426.06 Neighbor list builds = 0 Dangerous builds = 0 1596 -5705.09737695987 eV 2.57314591355136 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:46