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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -29.8166 0) to (7.02717 29.8166 4.05714) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68478 4.96896 4.05714 Created 74 atoms create_atoms CPU = 0.000503778 secs 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68478 4.96896 4.05714 Created 74 atoms create_atoms CPU = 0.000271082 secs 74 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 2 12 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 144 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 2 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -567.04702 0 -567.04702 38815.132 14 0 -589.5054 0 -589.5054 8939.8092 Loop time of 0.0500822 on 1 procs for 14 steps with 144 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -567.047021584 -589.505006832 -589.505404508 Force two-norm initial, final = 66.1861 0.0552682 Force max component initial, final = 23.5635 0.0166737 Final line search alpha, max atom move = 1 0.0166737 Iterations, force evaluations = 14 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048941 | 0.048941 | 0.048941 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002544 | | | 0.51 Nlocal: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 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: 55696 ave 55696 max 55696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55696 Ave neighs/atom = 386.778 Neighbor list builds = 0 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -589.5054 0 -589.5054 8939.8092 1700.1562 17 0 -589.53026 0 -589.53026 1165.3515 1707.8651 Loop time of 0.010185 on 1 procs for 3 steps with 144 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 = -589.505404508 -589.529927114 -589.530262559 Force two-norm initial, final = 15.5827 0.077724 Force max component initial, final = 11.0185 0.0246823 Final line search alpha, max atom move = 0.000787132 1.94282e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0095992 | 0.0095992 | 0.0095992 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004151 | | | 4.08 Nlocal: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 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: 55504 ave 55504 max 55504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55504 Ave neighs/atom = 385.444 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 2 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 4.599 | 4.599 | 4.599 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -589.53026 0 -589.53026 1165.3515 Loop time of 9.53674e-07 on 1 procs for 0 steps with 144 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: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 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: 55216 ave 55216 max 55216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55216 Ave neighs/atom = 383.444 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) = 4.599 | 4.599 | 4.599 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 -589.53026 -589.53026 7.0430836 59.633254 4.0663262 1165.3515 1165.3515 -5.9043892 3507.8633 -5.9043892 2.2959933 140.11006 Loop time of 1.90735e-06 on 1 procs for 0 steps with 144 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: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27608 ave 27608 max 27608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55216 ave 55216 max 55216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55216 Ave neighs/atom = 383.444 Neighbor list builds = 0 Dangerous builds = 0 144 -589.530262559062 eV 2.2959932714138 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00