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 = 3.56201 3.56201 3.56201 Created orthogonal box = (0 -61.6993 0) to (25.1872 61.6993 8.7251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.04493 5.34697 5.81673 Created 1204 atoms create_atoms CPU = 0.000415087 secs 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.04493 5.34697 5.81673 Created 1204 atoms create_atoms CPU = 0.000306845 secs 1204 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 35 3 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2384 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 35 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.02 | 6.02 | 6.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10381.605 0 -10381.605 14767.392 55 0 -10463.796 0 -10463.796 713.17322 Loop time of 0.608926 on 1 procs for 55 steps with 2384 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10381.6049238 -10463.7859657 -10463.7959216 Force two-norm initial, final = 101.011 0.477902 Force max component initial, final = 15.0385 0.15685 Final line search alpha, max atom move = 0.963047 0.151054 Iterations, force evaluations = 55 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59924 | 0.59924 | 0.59924 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004914 | 0.004914 | 0.004914 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004773 | | | 0.78 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8387 ave 8387 max 8387 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: 331232 ave 331232 max 331232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331232 Ave neighs/atom = 138.94 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.02 | 6.02 | 6.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -10463.796 0 -10463.796 713.17322 27118.199 57 0 -10463.82 0 -10463.82 -635.0819 27142.376 Loop time of 0.0251708 on 1 procs for 2 steps with 2384 atoms 119.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10463.7959216 -10463.8178685 -10463.8202592 Force two-norm initial, final = 46.9486 0.512272 Force max component initial, final = 46.1613 0.150504 Final line search alpha, max atom move = 8.88084e-05 1.33661e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024334 | 0.024334 | 0.024334 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006397 | | | 2.54 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8415 ave 8415 max 8415 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: 331226 ave 331226 max 331226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331226 Ave neighs/atom = 138.937 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 35 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.158 | 6.158 | 6.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10463.82 0 -10463.82 -635.0819 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8415 ave 8415 max 8415 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: 331194 ave 331194 max 331194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331194 Ave neighs/atom = 138.924 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) = 6.158 | 6.158 | 6.158 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 -10463.82 -10463.82 25.214719 123.39869 8.7233478 -635.0819 -635.0819 -1.015329 -1904.2395 0.0091539304 2.3731413 803.61543 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8415 ave 8415 max 8415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165597 ave 165597 max 165597 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331194 ave 331194 max 331194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331194 Ave neighs/atom = 138.924 Neighbor list builds = 0 Dangerous builds = 0 2384 -10463.820259186 eV 2.37314127928223 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00