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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -35.5678 0) to (4.44558 35.5678 3.1435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44558 4.44558 3.1435 Created 34 atoms create_atoms CPU = 0.000319004 secs 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44558 4.44558 3.1435 Created 34 atoms create_atoms CPU = 0.000115156 secs 34 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 1 15 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 68 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 1 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.444 | 4.444 | 4.444 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -96.252002 0 -96.252002 1197520.7 29 0 -447.78093 0 -447.78093 216643.38 Loop time of 0.0383461 on 1 procs for 29 steps with 68 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -96.2520015436 -447.780563062 -447.7809301 Force two-norm initial, final = 52.4123 0.125619 Force max component initial, final = 13.653 0.0307741 Final line search alpha, max atom move = 1 0.0307741 Iterations, force evaluations = 29 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035806 | 0.035806 | 0.035806 | 0.0 | 93.38 Neigh | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 1.93 Comm | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003285 | | | 0.86 Nlocal: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3892 ave 3892 max 3892 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: 19960 ave 19960 max 19960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19960 Ave neighs/atom = 293.529 Neighbor list builds = 1 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.444 | 4.444 | 4.444 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -447.78093 0 -447.78093 216643.38 994.09726 262 0 -459.00777 0 -459.00777 -43568.368 1070.0694 Loop time of 0.19477 on 1 procs for 233 steps with 68 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 = -447.7809301 -459.007374452 -459.007774484 Force two-norm initial, final = 144.262 0.207622 Force max component initial, final = 144.091 0.16856 Final line search alpha, max atom move = 0.00268662 0.000452856 Iterations, force evaluations = 233 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16992 | 0.16992 | 0.16992 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067749 | 0.0067749 | 0.0067749 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01807 | | | 9.28 Nlocal: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3892 ave 3892 max 3892 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: 20264 ave 20264 max 20264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20264 Ave neighs/atom = 298 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 1 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.567 | 4.567 | 4.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -459.00777 0 -459.00777 -43568.368 Loop time of 1.90735e-06 on 1 procs for 0 steps with 68 atoms 104.9% 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: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364 ave 3364 max 3364 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: 19040 ave 19040 max 19040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19040 Ave neighs/atom = 280 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) = 4.567 | 4.567 | 4.567 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 -459.00777 -459.00777 3.8810433 71.135579 3.8759358 -43568.368 -43568.368 -150.05699 -130866.23 311.18283 2.7425069 3.083459e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 68 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: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19040 ave 19040 max 19040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19040 Ave neighs/atom = 280 Neighbor list builds = 0 Dangerous builds = 0 68 -459.007774483511 eV 2.74250686404275 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00