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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -29.4003 0) to (14.6987 29.4003 2.88265) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.39201 3.39201 2.88265 Created 106 atoms create_atoms CPU = 0.000128031 secs 106 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.39201 3.39201 2.88265 Created 106 atoms create_atoms CPU = 2.40803e-05 secs 106 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 4 14 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 204 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 4 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -776.22594 0 -776.22594 -505.62848 38 0 -785.65641 0 -785.65641 -20622.259 Loop time of 0.0617349 on 1 procs for 38 steps with 204 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -776.225938033 -785.65572869 -785.656409114 Force two-norm initial, final = 11.8664 0.10128 Force max component initial, final = 3.23657 0.0141438 Final line search alpha, max atom move = 1 0.0141438 Iterations, force evaluations = 38 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059967 | 0.059967 | 0.059967 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004733 | | | 0.77 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 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: 50780 ave 50780 max 50780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50780 Ave neighs/atom = 248.922 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -785.65641 0 -785.65641 -20622.259 2491.4478 109 0 -786.9723 0 -786.9723 4796.4226 2452.191 Loop time of 0.071691 on 1 procs for 71 steps with 204 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -785.656409114 -786.971831746 -786.97229655 Force two-norm initial, final = 62.8637 1.5213 Force max component initial, final = 60.5112 0.825923 Final line search alpha, max atom move = 0.00111708 0.000922618 Iterations, force evaluations = 71 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066631 | 0.066631 | 0.066631 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00369 | | | 5.15 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 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: 47660 ave 47660 max 47660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47660 Ave neighs/atom = 233.627 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 4 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -786.9723 0 -786.9723 4796.4226 Loop time of 1.19209e-06 on 1 procs for 0 steps with 204 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 | | 1.192e-06 | | |100.00 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 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: 47368 ave 47368 max 47368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47368 Ave neighs/atom = 232.196 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) = 4.575 | 4.575 | 4.575 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 -786.9723 -786.9723 15.107117 58.800525 2.7605238 4796.4226 4796.4226 394.89968 13477.601 516.76725 2.3690718 226.36538 Loop time of 9.53674e-07 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23684 ave 23684 max 23684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47368 ave 47368 max 47368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47368 Ave neighs/atom = 232.196 Neighbor list builds = 0 Dangerous builds = 0 204 -786.972296549881 eV 2.36907183026801 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00