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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -63.6406 0) to (38.9693 63.6406 9.89821) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28537 6.15838 6.59881 Created 1491 atoms create_atoms CPU = 0.00069499 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.28537 6.15838 6.59881 Created 1491 atoms create_atoms CPU = 0.000566959 secs 1491 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 ghost atom cutoff = 10 binsize = 5, bins = 8 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2952 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 7.87 | 7.87 | 7.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11469.727 0 -11469.727 1654.5191 57 0 -11506.954 0 -11506.954 -2417.7123 Loop time of 1.75809 on 1 procs for 57 steps with 2952 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11469.7269331 -11506.9435475 -11506.9543952 Force two-norm initial, final = 31.2501 0.263362 Force max component initial, final = 4.26442 0.0479198 Final line search alpha, max atom move = 1 0.0479198 Iterations, force evaluations = 57 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7195 | 1.7195 | 1.7195 | 0.0 | 97.80 Neigh | 0.022186 | 0.022186 | 0.022186 | 0.0 | 1.26 Comm | 0.0097489 | 0.0097489 | 0.0097489 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00668 | | | 0.38 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13012 ave 13012 max 13012 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: 726606 ave 726606 max 726606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726606 Ave neighs/atom = 246.14 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.871 | 7.871 | 7.871 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -11506.954 0 -11506.954 -2417.7123 49095.689 59 0 -11507.046 0 -11507.046 -363.26799 48971.942 Loop time of 0.062505 on 1 procs for 2 steps with 2952 atoms 112.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11506.9543952 -11507.0349807 -11507.0461868 Force two-norm initial, final = 100.366 8.28404 Force max component initial, final = 83.224 7.70725 Final line search alpha, max atom move = 3.14621e-05 0.000242486 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061336 | 0.061336 | 0.061336 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008719 | | | 1.39 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12977 ave 12977 max 12977 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: 727002 ave 727002 max 727002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727002 Ave neighs/atom = 246.274 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 ghost atom cutoff = 10 binsize = 5, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 8.008 | 8.008 | 8.008 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11507.046 0 -11507.046 -363.26799 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12984 ave 12984 max 12984 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: 727260 ave 727260 max 727260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727260 Ave neighs/atom = 246.362 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) = 8.008 | 8.008 | 8.008 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 -11507.046 -11507.046 38.933855 127.28123 9.8822437 -363.26799 -363.26799 251.9229 -1242.9324 -98.794491 2.5917042 1314.0039 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12984 ave 12984 max 12984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 363630 ave 363630 max 363630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 727260 ave 727260 max 727260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727260 Ave neighs/atom = 246.362 Neighbor list builds = 0 Dangerous builds = 0 2952 -11507.0461868245 eV 2.59170422391285 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02