LAMMPS (19 Mar 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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -44.1252 0) to (36.0251 44.1252 8.91391) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14645 5.1025 5.9426 Created 1180 atoms create_atoms CPU = 0.000663996 secs 1180 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14645 5.1025 5.9426 Created 1181 atoms create_atoms CPU = 0.000524998 secs 1181 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 19 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 41 atoms, new total = 2320 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.716 | 7.716 | 7.716 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7543.045 0 -7543.045 -1944.1735 75 0 -7575.0911 0 -7575.0911 -11314.26 Loop time of 1.97742 on 1 procs for 75 steps with 2320 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 = -7543.04504325 -7575.08459675 -7575.0911208 Force two-norm initial, final = 25.9755 0.211746 Force max component initial, final = 3.87828 0.0107314 Final line search alpha, max atom move = 1 0.0107314 Iterations, force evaluations = 75 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9328 | 1.9328 | 1.9328 | 0.0 | 97.74 Neigh | 0.02817 | 0.02817 | 0.02817 | 0.0 | 1.42 Comm | 0.010142 | 0.010142 | 0.010142 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006329 | | | 0.32 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11352 ave 11352 max 11352 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: 733486 ave 733486 max 733486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733486 Ave neighs/atom = 316.158 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.719 | 7.719 | 7.719 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -7575.0911 0 -7575.0911 -11314.26 28339.397 80 0 -7575.7389 0 -7575.7389 -1530.7308 28150.858 Loop time of 0.097096 on 1 procs for 5 steps with 2320 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 = -7575.0911208 -7575.73849591 -7575.73892733 Force two-norm initial, final = 274.186 0.292054 Force max component initial, final = 196.751 0.0306228 Final line search alpha, max atom move = 0.000305415 9.35266e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095275 | 0.095275 | 0.095275 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001382 | | | 1.42 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11343 ave 11343 max 11343 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: 733506 ave 733506 max 733506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733506 Ave neighs/atom = 316.166 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.857 | 7.857 | 7.857 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7575.7389 0 -7575.7389 -1530.7308 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 atoms 209.7% 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11384 ave 11384 max 11384 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: 733904 ave 733904 max 733904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733904 Ave neighs/atom = 316.338 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) = 7.857 | 7.857 | 7.857 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 -7575.7389 -7575.7389 35.897474 88.250458 8.8860916 -1530.7308 -1530.7308 -0.11786842 -4590.3372 -1.7374287 2.270148 1439.8668 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2320 atoms 251.7% 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11384 ave 11384 max 11384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366952 ave 366952 max 366952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733904 ave 733904 max 733904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733904 Ave neighs/atom = 316.338 Neighbor list builds = 0 Dangerous builds = 0 2320 -7575.73892733442 eV 2.27014800562097 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02