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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -55.8834 0) to (34.2193 55.8834 8.69171) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51924 5.40773 5.79447 Created 1492 atoms create_atoms CPU = 0.00116611 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51924 5.40773 5.79447 Created 1492 atoms create_atoms CPU = 0.00103402 secs 1492 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 = 9 28 3 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 32 atoms, new total = 2952 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 28 3 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) = 7.037 | 7.037 | 7.037 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11833.31 0 -11833.31 7413.1181 59 0 -11916.077 0 -11916.077 4240.4071 Loop time of 1.37476 on 1 procs for 59 steps with 2952 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 = -11833.3099413 -11916.0657629 -11916.0774134 Force two-norm initial, final = 103.182 0.332312 Force max component initial, final = 19.8166 0.0814209 Final line search alpha, max atom move = 0.845905 0.0688744 Iterations, force evaluations = 59 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3492 | 1.3492 | 1.3492 | 0.0 | 98.14 Neigh | 0.01155 | 0.01155 | 0.01155 | 0.0 | 0.84 Comm | 0.0076323 | 0.0076323 | 0.0076323 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00637 | | | 0.46 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11356 ave 11356 max 11356 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: 580280 ave 580280 max 580280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580280 Ave neighs/atom = 196.572 Neighbor list builds = 1 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.037 | 7.037 | 7.037 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -11916.077 0 -11916.077 4240.4071 33242.119 61 0 -11916.134 0 -11916.134 1192.9889 33282 Loop time of 0.070195 on 1 procs for 2 steps with 2952 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 = -11916.0774134 -11916.1300202 -11916.134184 Force two-norm initial, final = 109.216 0.402083 Force max component initial, final = 99.0053 0.0844909 Final line search alpha, max atom move = 5.60668e-05 4.73714e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068697 | 0.068697 | 0.068697 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001164 | | | 1.66 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11218 ave 11218 max 11218 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: 579830 ave 579830 max 579830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579830 Ave neighs/atom = 196.419 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 = 9 28 3 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) = 7.173 | 7.173 | 7.173 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11916.134 0 -11916.134 1192.9889 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11169 ave 11169 max 11169 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: 579558 ave 579558 max 579558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579558 Ave neighs/atom = 196.327 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) = 7.173 | 7.173 | 7.173 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 -11916.134 -11916.134 34.222463 111.7668 8.7013242 1192.9889 1192.9889 -2.7208002 3580.1578 1.5298155 2.2725953 1147.0724 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11169 ave 11169 max 11169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289779 ave 289779 max 289779 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579558 ave 579558 max 579558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579558 Ave neighs/atom = 196.327 Neighbor list builds = 0 Dangerous builds = 0 2952 -11916.1341840393 eV 2.27259526619026 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01