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 = 2.85526 2.85526 2.85526 Created orthogonal box = (0 -30.3547 0) to (30.3518 30.3547 2.85526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.029 4.029 2.85526 Created 227 atoms create_atoms CPU = 0.000200987 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.029 4.029 2.85526 Created 227 atoms create_atoms CPU = 7.48634e-05 secs 227 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 ghost atom cutoff = 8 binsize = 4, bins = 8 16 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 450 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 ghost atom cutoff = 8 binsize = 4, bins = 8 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.48 | 4.48 | 4.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1691.4817 0 -1691.4817 100047.7 28 0 -1852.3936 0 -1852.3936 -5888.1886 Loop time of 0.0966721 on 1 procs for 28 steps with 450 atoms 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1691.48170322 -1852.39173075 -1852.39355082 Force two-norm initial, final = 293.862 0.119178 Force max component initial, final = 80.1018 0.0125727 Final line search alpha, max atom move = 1 0.0125727 Iterations, force evaluations = 28 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09435 | 0.09435 | 0.09435 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001575 | 0.001575 | 0.001575 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007467 | | | 0.77 Nlocal: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5196 ave 5196 max 5196 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: 76198 ave 76198 max 76198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76198 Ave neighs/atom = 169.329 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -1852.3936 0 -1852.3936 -5888.1886 5261.2083 32 0 -1852.4234 0 -1852.4234 -1333.0763 5247.1847 Loop time of 0.014354 on 1 procs for 4 steps with 450 atoms 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1852.39355082 -1852.42299001 -1852.42338886 Force two-norm initial, final = 23.9936 0.12624 Force max component initial, final = 21.3789 0.0132628 Final line search alpha, max atom move = 0.000293838 3.89712e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01352 | 0.01352 | 0.01352 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006156 | | | 4.29 Nlocal: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5244 ave 5244 max 5244 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: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 169.898 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.619 | 4.619 | 4.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1852.4234 0 -1852.4234 -1333.0763 Loop time of 2.14577e-06 on 1 procs for 0 steps with 450 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: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5256 ave 5256 max 5256 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: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 170.04 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) = 4.619 | 4.619 | 4.619 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 -1852.4234 -1852.4234 30.360007 60.709335 2.846879 -1333.0763 -1333.0763 0.77534754 -4002.5191 2.5147908 2.2518051 130.17593 Loop time of 2.14577e-06 on 1 procs for 0 steps with 450 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: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5256 ave 5256 max 5256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38259 ave 38259 max 38259 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 170.04 Neighbor list builds = 0 Dangerous builds = 0 450 -1852.42338886209 eV 2.25180507414113 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00