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 = 3.15015 3.15015 3.15015 Created orthogonal box = (0 -40.8338 0) to (23.5736 40.8338 5.45623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05148 4.86079 5.45623 Created 339 atoms create_atoms CPU = 0.000355005 secs 339 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05148 4.86079 5.45623 Created 339 atoms create_atoms CPU = 0.000203848 secs 339 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 6 21 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 671 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 6 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.539 | 4.539 | 4.539 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4467.7218 0 -4467.7218 27295.924 25 0 -4537.0727 0 -4537.0727 6403.9628 Loop time of 0.0895648 on 1 procs for 25 steps with 671 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4467.72177034 -4537.06927434 -4537.07268203 Force two-norm initial, final = 89.6766 0.222465 Force max component initial, final = 17.3814 0.0296309 Final line search alpha, max atom move = 1 0.0296309 Iterations, force evaluations = 25 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087647 | 0.087647 | 0.087647 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007434 | | | 0.83 Nlocal: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 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: 91320 ave 91320 max 91320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91320 Ave neighs/atom = 136.095 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.539 | 4.539 | 4.539 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -4537.0727 0 -4537.0727 6403.9628 10504.318 27 0 -4537.126 0 -4537.126 349.30927 10529.131 Loop time of 0.0065999 on 1 procs for 2 steps with 671 atoms 151.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4537.07268203 -4537.12363282 -4537.12602982 Force two-norm initial, final = 64.0476 2.46581 Force max component initial, final = 48.3931 2.16955 Final line search alpha, max atom move = 8.63072e-05 0.000187248 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0063009 | 0.0063009 | 0.0063009 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002151 | | | 3.26 Nlocal: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 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: 92308 ave 92308 max 92308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92308 Ave neighs/atom = 137.568 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 6 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.677 | 4.677 | 4.677 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4537.126 0 -4537.126 349.30927 Loop time of 9.53674e-07 on 1 procs for 0 steps with 671 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: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 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: 92218 ave 92218 max 92218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92218 Ave neighs/atom = 137.434 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) = 4.677 | 4.677 | 4.677 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 -4537.126 -4537.126 23.59819 81.667609 5.4634127 349.30927 349.30927 -330.47632 1203.7974 174.60671 2.4973819 557.04474 Loop time of 1.19209e-06 on 1 procs for 0 steps with 671 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 | | 1.192e-06 | | |100.00 Nlocal: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46109 ave 46109 max 46109 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92218 ave 92218 max 92218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92218 Ave neighs/atom = 137.434 Neighbor list builds = 0 Dangerous builds = 0 671 -4537.12538990633 eV 2.4973818538318 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00