LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -55.5284 0) to (32.0575 55.5284 5.4447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93193 4.98304 5.4447 Created 627 atoms create_atoms CPU = 0.00149012 secs 627 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93193 4.98304 5.4447 Created 627 atoms create_atoms CPU = 0.0012331 secs 627 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 23 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1247 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.899 | 5.899 | 5.899 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7979.9575 0 -7979.9575 60469.785 266 0 -8357.2951 0 -8357.2951 5504.2354 Loop time of 6.15502 on 1 procs for 266 steps with 1247 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 = -7979.95754567 -8357.28674708 -8357.29508467 Force two-norm initial, final = 404.097 0.631993 Force max component initial, final = 88.8592 0.246597 Final line search alpha, max atom move = 0.243547 0.0600581 Iterations, force evaluations = 266 517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9659 | 5.9659 | 5.9659 | 0.0 | 96.93 Neigh | 0.12056 | 0.12056 | 0.12056 | 0.0 | 1.96 Comm | 0.045221 | 0.045221 | 0.045221 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02331 | | | 0.38 Nlocal: 1247 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9924 ave 9924 max 9924 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: 344784 ave 344784 max 344784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344784 Ave neighs/atom = 276.491 Neighbor list builds = 9 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.899 | 5.899 | 5.899 Mbytes Step Temp E_pair E_mol TotEng Press Volume 266 0 -8357.2951 0 -8357.2951 5504.2354 19384.281 281 0 -8364.6433 0 -8364.6433 -19554.746 19545.258 Loop time of 0.193829 on 1 procs for 15 steps with 1247 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8357.29508467 -8364.64268347 -8364.6432842 Force two-norm initial, final = 1023.96 4.49935 Force max component initial, final = 1011.01 2.12954 Final line search alpha, max atom move = 0.000136646 0.000290994 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1879 | 0.1879 | 0.1879 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013552 | 0.0013552 | 0.0013552 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00457 | | | 2.36 Nlocal: 1247 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9916 ave 9916 max 9916 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: 344834 ave 344834 max 344834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344834 Ave neighs/atom = 276.531 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 6.036 | 6.036 | 6.036 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8364.6433 0 -8364.6433 -19554.746 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1247 atoms 314.6% 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: 1247 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9842 ave 9842 max 9842 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: 343540 ave 343540 max 343540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343540 Ave neighs/atom = 275.493 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) = 6.036 | 6.036 | 6.036 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 -8364.6433 -8364.6433 31.877612 111.05686 5.5209045 -19554.746 -19554.746 135.80496 -58977.051 177.00728 2.4392998 7689.1112 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1247 atoms 157.3% 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: 1247 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9842 ave 9842 max 9842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171770 ave 171770 max 171770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343540 ave 343540 max 343540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343540 Ave neighs/atom = 275.493 Neighbor list builds = 0 Dangerous builds = 0 1247 -8364.64328420225 eV 2.43929981318539 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06