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 = 3.17012 3.17012 3.17012 Created orthogonal box = (0 -32.3322 0) to (27.9978 32.3322 5.49081) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.02524 4.9737 5.49081 Created 317 atoms create_atoms CPU = 0.000277996 secs 317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.02524 4.9737 5.49081 Created 317 atoms create_atoms CPU = 0.000142097 secs 317 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 8 18 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 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 623 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 8 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.506 | 4.506 | 4.506 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6662.2821 0 -6662.2821 27450.662 19 0 -6720.4631 0 -6720.4631 11179.474 Loop time of 3.75986 on 1 procs for 19 steps with 623 atoms 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6662.28207122 -6720.4564586 -6720.46305616 Force two-norm initial, final = 71.3204 0.258308 Force max component initial, final = 14.3775 0.0531859 Final line search alpha, max atom move = 1 0.0531859 Iterations, force evaluations = 19 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7571 | 3.7571 | 3.7571 | 0.0 | 99.93 Neigh | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.04 Comm | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005379 | | | 0.01 Nlocal: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 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: 67776 ave 67776 max 67776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67776 Ave neighs/atom = 108.79 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.506 | 4.506 | 4.506 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -6720.4631 0 -6720.4631 11179.474 9940.883 21 0 -6720.4983 0 -6720.4983 6064.7401 9960.8366 Loop time of 0.581534 on 1 procs for 2 steps with 623 atoms 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6720.46305616 -6720.49784071 -6720.49826066 Force two-norm initial, final = 50.0498 1.98818 Force max component initial, final = 38.8445 1.96222 Final line search alpha, max atom move = 0.000211517 0.000415043 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56744 | 0.56744 | 0.56744 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.014 | | | 2.41 Nlocal: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 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: 67766 ave 67766 max 67766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67766 Ave neighs/atom = 108.774 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 8 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.644 | 4.644 | 4.644 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6720.4983 0 -6720.4983 6064.7401 Loop time of 9.53674e-07 on 1 procs for 0 steps with 623 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: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 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: 67738 ave 67738 max 67738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67738 Ave neighs/atom = 108.729 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) = 4.644 | 4.644 | 4.644 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 -6720.4983 -6720.4983 28.030667 64.664389 5.4953733 6064.7401 6064.7401 29.504169 18480.596 -315.88014 2.4459664 563.92696 Loop time of 9.53674e-07 on 1 procs for 0 steps with 623 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: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33869 ave 33869 max 33869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67738 ave 67738 max 67738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67738 Ave neighs/atom = 108.729 Neighbor list builds = 0 Dangerous builds = 0 623 -4088.04536787082 eV 2.44596640074954 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05