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 = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -56.0711 0) to (56.0671 56.0711 3.99462) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.26907 4.26907 3.99462 Created 790 atoms create_atoms CPU = 0.000311852 secs 790 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.26907 4.26907 3.99462 Created 790 atoms create_atoms CPU = 0.000154018 secs 790 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 15 30 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1552 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 15 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.515 | 5.515 | 5.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5073.7086 0 -5073.7086 -440.60668 112 0 -5087.9297 0 -5087.9297 -5109.9222 Loop time of 2.20086 on 1 procs for 112 steps with 1552 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5073.70862498 -5087.92973998 -5087.92973998 Force two-norm initial, final = 8.05649 0.00315866 Force max component initial, final = 1.67697 0.000404234 Final line search alpha, max atom move = 0.000976562 3.9476e-07 Iterations, force evaluations = 112 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1773 | 2.1773 | 2.1773 | 0.0 | 98.93 Neigh | 0.0033581 | 0.0033581 | 0.0033581 | 0.0 | 0.15 Comm | 0.012614 | 0.012614 | 0.012614 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007543 | | | 0.34 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9568 ave 9568 max 9568 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: 200612 ave 200612 max 200612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200612 Ave neighs/atom = 129.26 Neighbor list builds = 1 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 : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.515 | 5.515 | 5.515 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112 0 -5087.9297 0 -5087.9297 -5109.9222 25116.116 119 0 -5088.2288 0 -5088.2288 -1491.5937 24881.29 Loop time of 0.484206 on 1 procs for 7 steps with 1552 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5087.92973998 -5088.22876294 -5088.22876294 Force two-norm initial, final = 88.8065 0.0706417 Force max component initial, final = 63.34 0.00824328 Final line search alpha, max atom move = 1.57606e-06 1.29919e-08 Iterations, force evaluations = 7 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47434 | 0.47434 | 0.47434 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022366 | 0.0022366 | 0.0022366 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007634 | | | 1.58 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9582 ave 9582 max 9582 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: 202176 ave 202176 max 202176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202176 Ave neighs/atom = 130.268 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 15 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.653 | 5.653 | 5.653 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5088.2288 0 -5088.2288 -1491.5937 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9601 ave 9601 max 9601 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: 203016 ave 203016 max 203016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203016 Ave neighs/atom = 130.809 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) = 5.653 | 5.653 | 5.653 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 -5088.2288 -5088.2288 55.827726 112.14222 3.9742374 -1491.5937 -1491.5937 0.038980694 -4475.3437 0.52358475 2.5373948 194.21439 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1552 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 | | 1.192e-06 | | |100.00 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9601 ave 9601 max 9601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101508 ave 101508 max 101508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203016 ave 203016 max 203016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203016 Ave neighs/atom = 130.809 Neighbor list builds = 0 Dangerous builds = 0 1552 -5088.22876294291 eV 2.53739482948697 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02