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 -53.5077 0) to (18.9164 53.5077 5.70351) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.87869 6.07996 5.70351 Created 360 atoms create_atoms CPU = 0.00026679 secs 360 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.87869 6.07996 5.70351 Created 360 atoms create_atoms CPU = 0.000128984 secs 360 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 = 3 16 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 16 atoms, new total = 704 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 = 3 16 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) = 6.266 | 6.266 | 6.266 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2045.6899 0 -2045.6899 2865.2249 47 0 -2053.2419 0 -2053.2419 1050.3819 Loop time of 1.0717 on 1 procs for 47 steps with 704 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 = -2045.68986609 -2053.24117595 -2053.24194709 Force two-norm initial, final = 14.2817 0.0849618 Force max component initial, final = 2.48471 0.00744342 Final line search alpha, max atom move = 1 0.00744342 Iterations, force evaluations = 47 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0626 | 1.0626 | 1.0626 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069907 | 0.0069907 | 0.0069907 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002108 | | | 0.20 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12256 ave 12256 max 12256 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: 474224 ave 474224 max 474224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474224 Ave neighs/atom = 673.614 Neighbor list builds = 0 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.267 | 6.267 | 6.267 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -2053.2419 0 -2053.2419 1050.3819 11545.862 49 0 -2053.2459 0 -2053.2459 1570.2825 11537.698 Loop time of 0.0489302 on 1 procs for 2 steps with 704 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2053.24194709 -2053.24578093 -2053.24586261 Force two-norm initial, final = 8.65946 0.106849 Force max component initial, final = 8.65064 0.0641661 Final line search alpha, max atom move = 0.000744078 4.77446e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048036 | 0.048036 | 0.048036 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006101 | | | 1.25 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12376 ave 12376 max 12376 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: 472224 ave 472224 max 472224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472224 Ave neighs/atom = 670.773 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 3 16 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) = 6.405 | 6.405 | 6.405 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2053.2459 0 -2053.2459 1570.2825 Loop time of 9.53674e-07 on 1 procs for 0 steps with 704 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: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12376 ave 12376 max 12376 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: 472224 ave 472224 max 472224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472224 Ave neighs/atom = 670.773 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) = 6.405 | 6.405 | 6.405 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 -2053.2459 -2053.2459 18.919422 107.01534 5.6985617 1570.2825 1570.2825 -1.3612484 4721.1115 -8.9026669 2.6547841 265.83562 Loop time of 2.14577e-06 on 1 procs for 0 steps with 704 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 | | 2.146e-06 | | |100.00 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12376 ave 12376 max 12376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236112 ave 236112 max 236112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472224 ave 472224 max 472224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472224 Ave neighs/atom = 670.773 Neighbor list builds = 0 Dangerous builds = 0 704 -2053.24586261067 eV 2.65478411948139 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01