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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -35.5391 0) to (3.14096 35.5391 4.44199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.14096 4.44199 4.44199 Created 34 atoms create_atoms CPU = 0.000170946 secs 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.14096 4.44199 4.44199 Created 34 atoms create_atoms CPU = 3.00407e-05 secs 34 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 1 13 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 68 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 1 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 4.484 | 4.484 | 4.484 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -98.83649 0 -98.83649 1204699.1 32 0 -451.78555 0 -451.78555 219285.06 Loop time of 0.04619 on 1 procs for 32 steps with 68 atoms 108.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -98.8364895618 -451.785430671 -451.785553245 Force two-norm initial, final = 52.7504 0.0597093 Force max component initial, final = 13.7587 0.0145258 Final line search alpha, max atom move = 1 0.0145258 Iterations, force evaluations = 32 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043794 | 0.043794 | 0.043794 | 0.0 | 94.81 Neigh | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 1.42 Comm | 0.001394 | 0.001394 | 0.001394 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003438 | | | 0.74 Nlocal: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4624 ave 4624 max 4624 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: 29784 ave 29784 max 29784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29784 Ave neighs/atom = 438 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.484 | 4.484 | 4.484 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -451.78555 0 -451.78555 219285.06 991.69185 265 0 -463.08583 0 -463.08583 -44218.021 1068.124 Loop time of 0.198779 on 1 procs for 233 steps with 68 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -451.785553245 -463.085566236 -463.085834624 Force two-norm initial, final = 145.287 1.00122 Force max component initial, final = 145.102 0.945381 Final line search alpha, max atom move = 0.00227436 0.00215014 Iterations, force evaluations = 233 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17859 | 0.17859 | 0.17859 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056257 | 0.0056257 | 0.0056257 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01456 | | | 7.33 Nlocal: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4624 ave 4624 max 4624 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: 30328 ave 30328 max 30328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30328 Ave neighs/atom = 446 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 1 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 4.607 | 4.607 | 4.607 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -463.08583 0 -463.08583 -44218.021 Loop time of 9.53674e-07 on 1 procs for 0 steps with 68 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: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 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: 27200 ave 27200 max 27200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27200 Ave neighs/atom = 400 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) = 4.607 | 4.607 | 4.607 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 -463.08583 -463.08583 3.8728071 71.078157 3.8802496 -44218.021 -44218.021 -609.15609 -130806.17 -1238.732 2.7411208 3.8303315e-06 Loop time of 9.53674e-07 on 1 procs for 0 steps with 68 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: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13600 ave 13600 max 13600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27200 ave 27200 max 27200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27200 Ave neighs/atom = 400 Neighbor list builds = 0 Dangerous builds = 0 68 -463.085834623633 eV 2.74112076120589 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00