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 = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -81.4311 0) to (47.0119 81.4311 7.03423) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.31504 6.48176 7.03423 Created 1610 atoms create_atoms CPU = 0.00286412 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.31504 6.48176 7.03423 Created 1610 atoms create_atoms CPU = 0.00264812 secs 1610 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 10 34 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3188 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 11.74 | 11.74 | 11.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8506.6689 0 -8506.6689 1327.5043 84 0 -8573.4109 0 -8573.4109 -3866.0113 Loop time of 4.40553 on 1 procs for 84 steps with 3188 atoms 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8506.66894407 -8573.40279409 -8573.41092432 Force two-norm initial, final = 36.4194 0.285911 Force max component initial, final = 9.09185 0.0476575 Final line search alpha, max atom move = 1 0.0476575 Iterations, force evaluations = 84 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2838 | 4.2838 | 4.2838 | 0.0 | 97.24 Neigh | 0.084028 | 0.084028 | 0.084028 | 0.0 | 1.91 Comm | 0.021962 | 0.021962 | 0.021962 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01577 | | | 0.36 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15448 ave 15448 max 15448 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: 714012 ave 714012 max 714012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714012 Ave neighs/atom = 223.969 Neighbor list builds = 3 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -8573.4109 0 -8573.4109 -3866.0113 53857.373 88 0 -8573.6514 0 -8573.6514 -1249.106 53665.674 Loop time of 0.194409 on 1 procs for 4 steps with 3188 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 = -8573.41092432 -8573.65049131 -8573.65142893 Force two-norm initial, final = 162.194 0.350536 Force max component initial, final = 149.364 0.0893388 Final line search alpha, max atom move = 0.000106015 9.47129e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18994 | 0.18994 | 0.18994 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003452 | | | 1.78 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15512 ave 15512 max 15512 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: 714060 ave 714060 max 714060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714060 Ave neighs/atom = 223.984 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 10 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 11.26 | 11.26 | 11.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8573.6514 0 -8573.6514 -1249.106 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 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: 714436 ave 714436 max 714436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714436 Ave neighs/atom = 224.102 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) = 11.26 | 11.26 | 11.26 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 -8573.6514 -8573.6514 46.8732 162.86228 7.0299378 -1249.106 -1249.106 -1.6801159 -3742.9724 -2.6655616 2.6162977 1651.8999 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357218 ave 357218 max 357218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714436 ave 714436 max 714436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714436 Ave neighs/atom = 224.102 Neighbor list builds = 0 Dangerous builds = 0 3188 -8573.65142892735 eV 2.6162976939252 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05