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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -30.8878 0) to (10.295 30.8878 2.85531) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.95961 3.95961 2.85531 Created 79 atoms create_atoms CPU = 0.000142813 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.95961 3.95961 2.85531 Created 79 atoms create_atoms CPU = 2.47955e-05 secs 79 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 = 3 15 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 156 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 = 3 15 1 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) = 4.413 | 4.413 | 4.413 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -601.8074 0 -601.8074 58148.303 23 0 -621.87087 0 -621.87087 8530.9508 Loop time of 0.0292728 on 1 procs for 23 steps with 156 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -601.8074034 -621.870337367 -621.870865443 Force two-norm initial, final = 50.537 0.0676091 Force max component initial, final = 24.1168 0.0121187 Final line search alpha, max atom move = 1 0.0121187 Iterations, force evaluations = 23 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028414 | 0.028414 | 0.028414 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002334 | | | 0.80 Nlocal: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3491 ave 3491 max 3491 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: 35364 ave 35364 max 35364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35364 Ave neighs/atom = 226.692 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.414 | 4.414 | 4.414 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -621.87087 0 -621.87087 8530.9508 1815.9159 29 0 -621.89867 0 -621.89867 5205.6498 1819.1969 Loop time of 0.00795102 on 1 procs for 6 steps with 156 atoms 125.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -621.870865443 -621.898642849 -621.898670123 Force two-norm initial, final = 9.3955 0.083004 Force max component initial, final = 8.97341 0.032347 Final line search alpha, max atom move = 0.00493039 0.000159484 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0074029 | 0.0074029 | 0.0074029 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000144 | 0.000144 | 0.000144 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004041 | | | 5.08 Nlocal: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3533 ave 3533 max 3533 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: 35208 ave 35208 max 35208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35208 Ave neighs/atom = 225.692 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 = 3 15 1 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) = 4.552 | 4.552 | 4.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -621.89867 0 -621.89867 5205.6498 Loop time of 9.53674e-07 on 1 procs for 0 steps with 156 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: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3561 ave 3561 max 3561 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: 35046 ave 35046 max 35046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35046 Ave neighs/atom = 224.654 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) = 4.552 | 4.552 | 4.552 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 -621.89867 -621.89867 10.260711 61.775566 2.8700241 5205.6498 5205.6498 -4.909612 15650.494 -28.634992 2.3411496 73.722974 Loop time of 9.53674e-07 on 1 procs for 0 steps with 156 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: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3561 ave 3561 max 3561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17523 ave 17523 max 17523 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35046 ave 35046 max 35046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35046 Ave neighs/atom = 224.654 Neighbor list builds = 0 Dangerous builds = 0 156 -621.898670123448 eV 2.34114961285303 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00