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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -38.8234 0) to (27.4505 38.8234 3.6359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.33428 4.42694 3.6359 Created 915 atoms create_atoms CPU = 0.000657082 secs 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.33428 4.42694 3.6359 Created 915 atoms create_atoms CPU = 0.000529051 secs 915 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 1799 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 13.91 | 13.91 | 13.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 5311.7838 0 5311.7838 19093323 1 0 5311.7838 0 5311.7838 19093323 Loop time of 1.80793 on 1 procs for 1 steps with 1799 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 5311.7838466 5311.7838466 5311.7838466 Force two-norm initial, final = 245.805 245.805 Force max component initial, final = 27.9689 27.9689 Final line search alpha, max atom move = 1.04058e-13 2.91038e-12 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8016 | 1.8016 | 1.8016 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048013 | 0.0048013 | 0.0048013 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001495 | | | 0.08 Nlocal: 1799 ave 1799 max 1799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20473 ave 20473 max 20473 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: 1.35911e+06 ave 1.35911e+06 max 1.35911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1359110 Ave neighs/atom = 755.481 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.91 | 13.91 | 13.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 5311.7838 0 5311.7838 19093323 7749.7147 2 0 5311.7838 0 5311.7838 19093323 7749.7147 Loop time of 1.81685 on 1 procs for 1 steps with 1799 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 5311.7838466 5311.7838466 5311.7838466 Force two-norm initial, final = 131105 131105 Force max component initial, final = 92770.2 92770.2 Final line search alpha, max atom move = 6.27439e-19 5.82077e-14 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8009 | 1.8009 | 1.8009 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042498 | 0.0042498 | 0.0042498 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01171 | | | 0.64 Nlocal: 1799 ave 1799 max 1799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20473 ave 20473 max 20473 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: 1.35911e+06 ave 1.35911e+06 max 1.35911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1359110 Ave neighs/atom = 755.481 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 13.43 | 13.43 | 13.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 5311.7838 0 5311.7838 19093323 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1799 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: 1799 ave 1799 max 1799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20473 ave 20473 max 20473 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: 1.35911e+06 ave 1.35911e+06 max 1.35911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1359110 Ave neighs/atom = 755.481 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) = 13.43 | 13.43 | 13.43 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 5311.7838 5311.7838 27.450471 77.646798 3.6359037 19093323 19093323 19152405 18948255 19179308 1.5371235 591.14914 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1799 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: 1799 ave 1799 max 1799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20473 ave 20473 max 20473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 679555 ave 679555 max 679555 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.35911e+06 ave 1.35911e+06 max 1.35911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1359110 Ave neighs/atom = 755.481 Neighbor list builds = 0 Dangerous builds = 0 1799 5311.78384659556 eV 1.53712345980608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04