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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -39.2512 0) to (13.0825 39.2512 3.62844) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.03174 5.03174 3.62844 Created 158 atoms create_atoms CPU = 0.000205994 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.03174 5.03174 3.62844 Created 158 atoms create_atoms CPU = 7.51019e-05 secs 158 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 4 21 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 314 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.46 | 4.46 | 4.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1251.0818 0 -1251.0818 84192.366 108 0 -1313.4288 0 -1313.4288 5550.3166 Loop time of 0.244001 on 1 procs for 108 steps with 314 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 = -1251.08180219 -1313.42768245 -1313.42878618 Force two-norm initial, final = 82.1993 0.1161 Force max component initial, final = 21.7987 0.0411666 Final line search alpha, max atom move = 1 0.0411666 Iterations, force evaluations = 108 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2348 | 0.2348 | 0.2348 | 0.0 | 96.23 Neigh | 0.0027101 | 0.0027101 | 0.0027101 | 0.0 | 1.11 Comm | 0.0044246 | 0.0044246 | 0.0044246 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002067 | | | 0.85 Nlocal: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3711 ave 3711 max 3711 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: 45914 ave 45914 max 45914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45914 Ave neighs/atom = 146.223 Neighbor list builds = 2 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 : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.46 | 4.46 | 4.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108 0 -1313.4288 0 -1313.4288 5550.3166 3726.4506 168 0 -1315.7862 0 -1315.7862 -14831.073 3783.0102 Loop time of 0.0870841 on 1 procs for 60 steps with 314 atoms 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.42878618 -1315.78552219 -1315.78623912 Force two-norm initial, final = 87.6988 2.49221 Force max component initial, final = 85.8683 1.81182 Final line search alpha, max atom move = 0.00105183 0.00190573 Iterations, force evaluations = 60 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080986 | 0.080986 | 0.080986 | 0.0 | 93.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004683 | | | 5.38 Nlocal: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3696 ave 3696 max 3696 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: 46064 ave 46064 max 46064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46064 Ave neighs/atom = 146.701 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 4 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.587 | 4.587 | 4.587 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1315.7862 0 -1315.7862 -14831.073 Loop time of 9.53674e-07 on 1 procs for 0 steps with 314 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: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 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: 46246 ave 46246 max 46246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46246 Ave neighs/atom = 147.28 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) = 4.587 | 4.587 | 4.587 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 -1315.7862 -1315.7862 12.750494 78.502463 3.7794378 -14831.073 -14831.073 747.86324 -45720.329 479.24663 2.3281626 177.86468 Loop time of 9.53674e-07 on 1 procs for 0 steps with 314 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: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23123 ave 23123 max 23123 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46246 ave 46246 max 46246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46246 Ave neighs/atom = 147.28 Neighbor list builds = 0 Dangerous builds = 0 314 -1315.78623911752 eV 2.32816263697614 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00