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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -72.3308 0) to (41.7581 72.3308 6.24812) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6093 5.75739 6.24812 Created 1610 atoms create_atoms CPU = 0.000715971 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6093 5.75739 6.24812 Created 1610 atoms create_atoms CPU = 0.000618935 secs 1610 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 24 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3188 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 16.96 | 16.96 | 16.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11132.56 0 -11132.56 2398.4771 91 0 -11220.933 0 -11220.933 -8138.5848 Loop time of 7.58988 on 1 procs for 91 steps with 3188 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11132.5602209 -11220.9225201 -11220.9330456 Force two-norm initial, final = 56.0954 0.419971 Force max component initial, final = 14.319 0.0864625 Final line search alpha, max atom move = 1 0.0864625 Iterations, force evaluations = 91 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4514 | 7.4514 | 7.4514 | 0.0 | 98.18 Neigh | 0.099785 | 0.099785 | 0.099785 | 0.0 | 1.31 Comm | 0.026407 | 0.026407 | 0.026407 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01231 | | | 0.16 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25737 ave 25737 max 25737 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: 1.99546e+06 ave 1.99546e+06 max 1.99546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1995460 Ave neighs/atom = 625.928 Neighbor list builds = 3 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.96 | 16.96 | 16.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -11220.933 0 -11220.933 -8138.5848 37743.618 95 0 -11221.313 0 -11221.313 -2749.872 37594.675 Loop time of 0.266841 on 1 procs for 4 steps with 3188 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11220.9330456 -11221.3104654 -11221.3127678 Force two-norm initial, final = 233.785 1.70955 Force max component initial, final = 212.891 1.26951 Final line search alpha, max atom move = 8.13414e-05 0.000103264 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26384 | 0.26384 | 0.26384 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002186 | | | 0.82 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25671 ave 25671 max 25671 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: 1.99553e+06 ave 1.99553e+06 max 1.99553e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1995532 Ave neighs/atom = 625.951 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 16.47 | 16.47 | 16.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11221.313 0 -11221.313 -2749.872 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25751 ave 25751 max 25751 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: 1.99799e+06 ave 1.99799e+06 max 1.99799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1997988 Ave neighs/atom = 626.721 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) = 16.47 | 16.47 | 16.47 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 -11221.313 -11221.313 41.62522 144.66161 6.2433332 -2749.872 -2749.872 -53.930678 -8151.9059 -43.779302 2.3193885 1293.7773 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25751 ave 25751 max 25751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 998994 ave 998994 max 998994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.99799e+06 ave 1.99799e+06 max 1.99799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1997988 Ave neighs/atom = 626.721 Neighbor list builds = 0 Dangerous builds = 0 3188 -11221.3127677688 eV 2.31938854931557 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08