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 = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -49.2707 0) to (24.6333 49.2707 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66036 4.66036 4.0497 Created 297 atoms create_atoms CPU = 0.000160933 secs 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66036 4.66036 4.0497 Created 297 atoms create_atoms CPU = 5.4121e-05 secs 297 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 7 26 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 584 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 7 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 4.511 | 4.511 | 4.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1954.4955 0 -1954.4955 929.06837 66 0 -1962.6129 0 -1962.6129 -5513.7582 Loop time of 0.203563 on 1 procs for 66 steps with 584 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1954.49546626 -1962.61113058 -1962.6128983 Force two-norm initial, final = 23.4934 0.113453 Force max component initial, final = 7.82019 0.0427383 Final line search alpha, max atom move = 1 0.0427383 Iterations, force evaluations = 66 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19552 | 0.19552 | 0.19552 | 0.0 | 96.05 Neigh | 0.0019641 | 0.0019641 | 0.0019641 | 0.0 | 0.96 Comm | 0.0040822 | 0.0040822 | 0.0040822 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001993 | | | 0.98 Nlocal: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 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: 71232 ave 71232 max 71232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71232 Ave neighs/atom = 121.973 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -1962.6129 0 -1962.6129 -5513.7582 9830.2568 70 0 -1962.707 0 -1962.707 -550.04961 9773.1225 Loop time of 0.01016 on 1 procs for 4 steps with 584 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.6128983 -1962.70650031 -1962.70702455 Force two-norm initial, final = 45.4069 1.85318 Force max component initial, final = 34.2585 1.82678 Final line search alpha, max atom move = 0.000373651 0.000682579 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0094836 | 0.0094836 | 0.0094836 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005126 | | | 5.05 Nlocal: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4856 ave 4856 max 4856 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: 70020 ave 70020 max 70020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70020 Ave neighs/atom = 119.897 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 4.649 | 4.649 | 4.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1962.707 0 -1962.707 -550.04961 Loop time of 9.53674e-07 on 1 procs for 0 steps with 584 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: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4856 ave 4856 max 4856 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: 73228 ave 73228 max 73228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73228 Ave neighs/atom = 125.39 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) = 4.649 | 4.649 | 4.649 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 -1962.707 -1962.707 24.573992 98.541469 4.0358833 -550.04961 -550.04961 298.75588 -1992.5336 43.628899 2.5662116 357.21615 Loop time of 2.14577e-06 on 1 procs for 0 steps with 584 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 | | 2.146e-06 | | |100.00 Nlocal: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4856 ave 4856 max 4856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36614 ave 36614 max 36614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73228 ave 73228 max 73228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73228 Ave neighs/atom = 125.39 Neighbor list builds = 0 Dangerous builds = 0 584 -1962.70702455045 eV 2.56621164734655 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00