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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -39.8755 0) to (17.2651 39.8755 6.10413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75503 4.984 6.10413 Created 396 atoms create_atoms CPU = 0.000219107 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75503 4.984 6.10413 Created 396 atoms create_atoms CPU = 0.00011611 secs 396 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 6 26 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 765 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 6 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.572 | 4.572 | 4.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3344.7497 0 -3344.7497 15548.774 94 0 -3398.063 0 -3398.063 8154.7358 Loop time of 0.260143 on 1 procs for 94 steps with 765 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3344.74967402 -3398.06057062 -3398.06303592 Force two-norm initial, final = 38.7615 0.163741 Force max component initial, final = 6.65476 0.0246595 Final line search alpha, max atom move = 1 0.0246595 Iterations, force evaluations = 94 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25101 | 0.25101 | 0.25101 | 0.0 | 96.49 Neigh | 0.0017021 | 0.0017021 | 0.0017021 | 0.0 | 0.65 Comm | 0.0036576 | 0.0036576 | 0.0036576 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00377 | | | 1.45 Nlocal: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3726 ave 3726 max 3726 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: 65892 ave 65892 max 65892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65892 Ave neighs/atom = 86.1333 Neighbor list builds = 1 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -3398.063 0 -3398.063 8154.7358 8404.8278 97 0 -3398.1125 0 -3398.1125 3575.6938 8424.8028 Loop time of 0.00822306 on 1 procs for 3 steps with 765 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3398.06303592 -3398.11161337 -3398.11252292 Force two-norm initial, final = 46.4511 1.17372 Force max component initial, final = 43.4965 1.06684 Final line search alpha, max atom move = 0.000215565 0.000229974 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0076628 | 0.0076628 | 0.0076628 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004454 | | | 5.42 Nlocal: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3837 ave 3837 max 3837 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: 65932 ave 65932 max 65932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65932 Ave neighs/atom = 86.1856 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 6 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.71 | 4.71 | 4.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3398.1125 0 -3398.1125 3575.6938 Loop time of 9.53674e-07 on 1 procs for 0 steps with 765 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: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3837 ave 3837 max 3837 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: 65924 ave 65924 max 65924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65924 Ave neighs/atom = 86.1752 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) = 4.71 | 4.71 | 4.71 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 -3398.1125 -3398.1125 17.26909 79.751055 6.1172165 3575.6938 3575.6938 85.385181 10438.376 203.32024 2.1684669 541.39502 Loop time of 2.14577e-06 on 1 procs for 0 steps with 765 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 | | 2.146e-06 | | |100.00 Nlocal: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3837 ave 3837 max 3837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32962 ave 32962 max 32962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65924 ave 65924 max 65924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65924 Ave neighs/atom = 86.1752 Neighbor list builds = 0 Dangerous builds = 0 765 -3398.1125229249 eV 2.16846688166821 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00