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 = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -59.0145 0) to (48.1819 59.0145 9.76748) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94023 5.65854 6.51166 Created 1756 atoms create_atoms CPU = 0.000720024 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.94023 5.65854 6.51166 Created 1756 atoms create_atoms CPU = 0.00062108 secs 1756 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 ghost atom cutoff = 8 binsize = 4, bins = 13 30 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 3472 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 ghost atom cutoff = 8 binsize = 4, bins = 13 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.549 | 6.549 | 6.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11672.291 0 -11672.291 1891.655 52 0 -11724.769 0 -11724.769 -4501.4139 Loop time of 0.911244 on 1 procs for 52 steps with 3472 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11672.2908771 -11724.7581442 -11724.7689709 Force two-norm initial, final = 39.8973 0.250633 Force max component initial, final = 5.57313 0.0322576 Final line search alpha, max atom move = 1 0.0322576 Iterations, force evaluations = 52 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88291 | 0.88291 | 0.88291 | 0.0 | 96.89 Neigh | 0.014879 | 0.014879 | 0.014879 | 0.0 | 1.63 Comm | 0.0060937 | 0.0060937 | 0.0060937 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007362 | | | 0.81 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10075 ave 10075 max 10075 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: 479042 ave 479042 max 479042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479042 Ave neighs/atom = 137.973 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.55 | 6.55 | 6.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -11724.769 0 -11724.769 -4501.4139 55546.24 55 0 -11725.067 0 -11725.067 -677.75331 55315.405 Loop time of 0.051002 on 1 procs for 3 steps with 3472 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11724.7689709 -11725.0644046 -11725.0668951 Force two-norm initial, final = 204.442 6.84879 Force max component initial, final = 148.667 6.66443 Final line search alpha, max atom move = 6.1611e-05 0.000410603 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049242 | 0.049242 | 0.049242 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001396 | | | 2.74 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10098 ave 10098 max 10098 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: 478590 ave 478590 max 478590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478590 Ave neighs/atom = 137.843 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 ghost atom cutoff = 8 binsize = 4, bins = 13 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.688 | 6.688 | 6.688 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11725.067 0 -11725.067 -677.75331 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10110 ave 10110 max 10110 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: 479260 ave 479260 max 479260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479260 Ave neighs/atom = 138.036 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) = 6.688 | 6.688 | 6.688 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 -11725.067 -11725.067 48.071473 118.02893 9.7492273 -677.75331 -677.75331 -44.847808 -2181.0824 192.67032 2.5198809 1791.7578 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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 | | 1.907e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10110 ave 10110 max 10110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239630 ave 239630 max 239630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 479260 ave 479260 max 479260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479260 Ave neighs/atom = 138.036 Neighbor list builds = 0 Dangerous builds = 0 3472 -5440.74689509903 eV 2.51988089385604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01