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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -43.5787 0) to (53.3684 43.5787 8.8336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11752 5.37228 5.88907 Created 1758 atoms create_atoms CPU = 0.00142789 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11752 5.37228 5.88907 Created 1758 atoms create_atoms CPU = 0.00135112 secs 1758 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 9 15 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 84 atoms, new total = 3432 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 17.34 | 17.34 | 17.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14187.41 0 -14187.41 -2844.6374 83 0 -14345.988 0 -14345.988 -27939.794 Loop time of 10.6488 on 1 procs for 83 steps with 3432 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 = -14187.4101207 -14345.9744755 -14345.9875965 Force two-norm initial, final = 40.9013 0.470784 Force max component initial, final = 4.17399 0.0367739 Final line search alpha, max atom move = 1 0.0367739 Iterations, force evaluations = 83 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.524 | 10.524 | 10.524 | 0.0 | 98.83 Neigh | 0.07917 | 0.07917 | 0.07917 | 0.0 | 0.74 Comm | 0.028719 | 0.028719 | 0.028719 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01714 | | | 0.16 Nlocal: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20254 ave 20254 max 20254 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: 2.07814e+06 ave 2.07814e+06 max 2.07814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2078136 Ave neighs/atom = 605.517 Neighbor list builds = 1 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.34 | 17.34 | 17.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -14345.988 0 -14345.988 -27939.794 41089.091 96 0 -14352.85 0 -14352.85 -2383.144 40450.278 Loop time of 1.02856 on 1 procs for 13 steps with 3432 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 = -14345.9875965 -14352.8486798 -14352.8495507 Force two-norm initial, final = 1112.16 1.19589 Force max component initial, final = 967.783 0.138652 Final line search alpha, max atom move = 7.77943e-05 1.07863e-05 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025401 | 0.0025401 | 0.0025401 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008904 | | | 0.87 Nlocal: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20189 ave 20189 max 20189 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: 2.07955e+06 ave 2.07955e+06 max 2.07955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2079552 Ave neighs/atom = 605.93 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 16.85 | 16.85 | 16.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14352.85 0 -14352.85 -2383.144 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3432 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20321 ave 20321 max 20321 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: 2.09965e+06 ave 2.09965e+06 max 2.09965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2099652 Ave neighs/atom = 611.787 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) = 16.85 | 16.85 | 16.85 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 -14352.85 -14352.85 52.738053 87.157453 8.8002071 -2383.144 -2383.144 -3.051177 -7140.9096 -5.4710508 2.3437224 1806.9851 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3432 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: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20321 ave 20321 max 20321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04983e+06 ave 1.04983e+06 max 1.04983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.09965e+06 ave 2.09965e+06 max 2.09965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2099652 Ave neighs/atom = 611.787 Neighbor list builds = 0 Dangerous builds = 0 3432 -14352.8495506692 eV 2.34372238430552 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12