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 = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -44.5533 0) to (44.5493 44.5533 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3819 4.3819 4.0333 Created 489 atoms create_atoms CPU = 0.000244856 secs 489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3819 4.3819 4.0333 Created 489 atoms create_atoms CPU = 0.000102997 secs 489 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 = 11 21 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 17 atoms, new total = 961 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 = 11 21 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) = 5.002 | 5.002 | 5.002 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3215.1253 0 -3215.1253 338.01174 241 0 -3227.7457 0 -3227.7457 -6485.6196 Loop time of 1.76372 on 1 procs for 241 steps with 961 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3215.1253455 -3227.74572217 -3227.74572217 Force two-norm initial, final = 21.1241 1.12823e-06 Force max component initial, final = 6.99264 2.08827e-07 Final line search alpha, max atom move = 1 2.08827e-07 Iterations, force evaluations = 241 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7309 | 1.7309 | 1.7309 | 0.0 | 98.14 Neigh | 0.003912 | 0.003912 | 0.003912 | 0.0 | 0.22 Comm | 0.018061 | 0.018061 | 0.018061 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01081 | | | 0.61 Nlocal: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 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: 137514 ave 137514 max 137514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137514 Ave neighs/atom = 143.095 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 : 241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.003 | 5.003 | 5.003 Mbytes Step Temp E_pair E_mol TotEng Press Volume 241 0 -3227.7457 0 -3227.7457 -6485.6196 16010.737 1241 0 -3227.934 0 -3227.934 -1586.0812 15909.827 Loop time of 7.78224 on 1 procs for 1000 steps with 961 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3227.74572217 -3227.93397477 -3227.93397481 Force two-norm initial, final = 78.7618 0.0205772 Force max component initial, final = 63.2881 0.0180104 Final line search alpha, max atom move = 0.0523578 0.000942987 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4573 | 7.4573 | 7.4573 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072841 | 0.072841 | 0.072841 | 0.0 | 0.94 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2521 | | | 3.24 Nlocal: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 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: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 142.816 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 11 21 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) = 5.141 | 5.141 | 5.141 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3227.934 0 -3227.934 -1586.0812 Loop time of 9.53674e-07 on 1 procs for 0 steps with 961 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: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 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: 138332 ave 138332 max 138332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138332 Ave neighs/atom = 143.946 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) = 5.141 | 5.141 | 5.141 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 -3227.934 -3227.934 44.474337 89.106617 4.0146347 -1586.0812 -1586.0812 -1.8106637 -4756.9149 0.48190629 2.5594093 402.42072 Loop time of 9.53674e-07 on 1 procs for 0 steps with 961 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: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69166 ave 69166 max 69166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138332 ave 138332 max 138332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138332 Ave neighs/atom = 143.946 Neighbor list builds = 0 Dangerous builds = 0 961 -3227.93397481107 eV 2.55940932253005 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09