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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -56.0321 0) to (56.0281 56.0321 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51572 5.51572 4.03299 Created 774 atoms create_atoms CPU = 0.000249863 secs 774 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51572 5.51572 4.03299 Created 774 atoms create_atoms CPU = 0.000162125 secs 774 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 9 17 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1524 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 9 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 12.65 | 12.65 | 12.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4380.8684 0 -4380.8684 1238.4975 557 0 -4427.2277 0 -4427.2277 -6667.4653 Loop time of 21.999 on 1 procs for 557 steps with 1524 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4380.86837971 -4427.22767409 -4427.22767409 Force two-norm initial, final = 31.624 7.37966e-06 Force max component initial, final = 6.28591 8.44264e-07 Final line search alpha, max atom move = 1 8.44264e-07 Iterations, force evaluations = 557 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.842 | 21.842 | 21.842 | 0.0 | 99.29 Neigh | 0.014424 | 0.014424 | 0.014424 | 0.0 | 0.07 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03398 | | | 0.15 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21060 ave 21060 max 21060 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: 1.00784e+06 ave 1.00784e+06 max 1.00784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1007844 Ave neighs/atom = 661.315 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 : 557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.65 | 12.65 | 12.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 557 0 -4427.2277 0 -4427.2277 -6667.4653 25322.088 1557 0 -4427.4819 0 -4427.4819 -2413.1155 25173.842 Loop time of 41.7762 on 1 procs for 1000 steps with 1524 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4427.22767409 -4427.48185305 -4427.48185349 Force two-norm initial, final = 114.272 0.0648789 Force max component initial, final = 92.8451 0.0624717 Final line search alpha, max atom move = 0.0330522 0.00206483 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.085 | 41.085 | 41.085 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19068 | 0.19068 | 0.19068 | 0.0 | 0.46 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5007 | | | 1.20 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21156 ave 21156 max 21156 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: 1.00375e+06 ave 1.00375e+06 max 1.00375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1003752 Ave neighs/atom = 658.63 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 9 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 12.16 | 12.16 | 12.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4427.4819 0 -4427.4819 -2413.1155 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1524 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: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21156 ave 21156 max 21156 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: 1.00537e+06 ave 1.00537e+06 max 1.00537e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1005368 Ave neighs/atom = 659.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.16 | 12.16 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 -4427.4819 -4427.4819 55.735741 112.0642 4.0304062 -2413.1155 -2413.1155 -3.9552373 -7236.0844 0.6930813 2.5087239 794.70909 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1524 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: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21156 ave 21156 max 21156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 502684 ave 502684 max 502684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.00537e+06 ave 1.00537e+06 max 1.00537e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1005368 Ave neighs/atom = 659.69 Neighbor list builds = 0 Dangerous builds = 0 1524 -4427.48185349256 eV 2.50872392870377 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:03