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 = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -57.6111 0) to (40.7344 57.6111 5.70395) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3897 5.08298 5.70395 Created 822 atoms create_atoms CPU = 0.000495911 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3897 5.08298 5.70395 Created 822 atoms create_atoms CPU = 0.000344992 secs 822 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 28 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1622 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.54 | 5.54 | 5.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5419.468 0 -5419.468 6406.4053 34 0 -5452.9249 0 -5452.9249 565.69205 Loop time of 0.345366 on 1 procs for 34 steps with 1622 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5419.46803496 -5452.92034545 -5452.92494672 Force two-norm initial, final = 36.7818 0.145646 Force max component initial, final = 7.40505 0.0130247 Final line search alpha, max atom move = 1 0.0130247 Iterations, force evaluations = 34 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3388 | 0.3388 | 0.3388 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043128 | 0.0043128 | 0.0043128 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002254 | | | 0.65 Nlocal: 1622 ave 1622 max 1622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8260 ave 8260 max 8260 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: 227196 ave 227196 max 227196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227196 Ave neighs/atom = 140.072 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.54 | 5.54 | 5.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -5452.9249 0 -5452.9249 565.69205 26771.502 35 0 -5452.9253 0 -5452.9253 396.88081 26777.16 Loop time of 0.014123 on 1 procs for 1 steps with 1622 atoms 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5452.92494672 -5452.92494672 -5452.9253492 Force two-norm initial, final = 4.29159 1.7046 Force max component initial, final = 4.25334 1.68762 Final line search alpha, max atom move = 0.000235109 0.000396776 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013688 | 0.013688 | 0.013688 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003159 | | | 2.24 Nlocal: 1622 ave 1622 max 1622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8246 ave 8246 max 8246 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: 229212 ave 229212 max 229212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229212 Ave neighs/atom = 141.314 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.678 | 5.678 | 5.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5452.9253 0 -5452.9253 396.88081 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1622 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: 1622 ave 1622 max 1622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8246 ave 8246 max 8246 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: 229172 ave 229172 max 229172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229172 Ave neighs/atom = 141.29 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) = 5.678 | 5.678 | 5.678 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 -5452.9253 -5452.9253 40.74197 115.22221 5.7040888 396.88081 396.88081 11.410851 1280.2106 -100.97907 2.6771157 864.53715 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1622 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: 1622 ave 1622 max 1622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8246 ave 8246 max 8246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114586 ave 114586 max 114586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229172 ave 229172 max 229172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229172 Ave neighs/atom = 141.29 Neighbor list builds = 0 Dangerous builds = 0 1622 -5452.92534919957 eV 2.67711574657926 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00