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 = 3.14741 3.14741 3.14741 Created orthogonal box = (0 -54.518 0) to (22.2556 54.518 7.70956) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.34134 4.72462 5.13971 Created 602 atoms create_atoms CPU = 0.000396967 secs 602 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.34134 4.72462 5.13971 Created 602 atoms create_atoms CPU = 0.000225067 secs 602 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 6 27 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 8.1961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1200 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 6 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 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) = 5.476 | 5.476 | 5.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8204.9542 0 -8204.9542 17490.815 62 0 -8273.1229 0 -8273.1229 9529.0079 Loop time of 0.406872 on 1 procs for 62 steps with 1200 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8204.95424605 -8273.11565363 -8273.1228963 Force two-norm initial, final = 60.8688 0.279944 Force max component initial, final = 12.821 0.0429841 Final line search alpha, max atom move = 1 0.0429841 Iterations, force evaluations = 62 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39402 | 0.39402 | 0.39402 | 0.0 | 96.84 Neigh | 0.005594 | 0.005594 | 0.005594 | 0.0 | 1.37 Comm | 0.00401 | 0.00401 | 0.00401 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003253 | | | 0.80 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6018 ave 6018 max 6018 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: 196476 ave 196476 max 196476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196476 Ave neighs/atom = 163.73 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -8273.1229 0 -8273.1229 9529.0079 18708.465 64 0 -8273.1909 0 -8273.1909 3697.6193 18740.729 Loop time of 0.0142751 on 1 procs for 2 steps with 1200 atoms 140.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8273.1228963 -8273.19088256 -8273.1909304 Force two-norm initial, final = 111.538 0.288489 Force max component initial, final = 81.0044 0.0474591 Final line search alpha, max atom move = 0.000748641 3.55298e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013706 | 0.013706 | 0.013706 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000422 | | | 2.96 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6383 ave 6383 max 6383 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: 196908 ave 196908 max 196908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196908 Ave neighs/atom = 164.09 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 6 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 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) = 5.617 | 5.617 | 5.617 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8273.1909 0 -8273.1909 3697.6193 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1200 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: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6383 ave 6383 max 6383 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: 196644 ave 196644 max 196644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196644 Ave neighs/atom = 163.87 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) = 5.617 | 5.617 | 5.617 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 -8273.1909 -8273.1909 22.273449 109.03593 7.7166602 3697.6193 3697.6193 1.5574389 11095.209 -3.9088372 2.3604715 757.70735 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1200 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: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6383 ave 6383 max 6383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98322 ave 98322 max 98322 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196644 ave 196644 max 196644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196644 Ave neighs/atom = 163.87 Neighbor list builds = 0 Dangerous builds = 0 1200 -8234.59667440477 eV 2.3604714746525 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00