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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -48.9403 0) to (24.4687 48.9403 2.86385) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.68707 3.68707 2.86385 Created 293 atoms create_atoms CPU = 0.000218868 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.68707 3.68707 2.86385 Created 293 atoms create_atoms CPU = 8.91685e-05 secs 293 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 582 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.793 | 5.793 | 5.793 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2374.7756 0 -2374.7756 17563.629 85 0 -2418.5293 0 -2418.5293 1438.4134 Loop time of 1.46571 on 1 procs for 85 steps with 582 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2374.77557144 -2418.52714067 -2418.52927861 Force two-norm initial, final = 76.6062 0.218914 Force max component initial, final = 29.7709 0.038573 Final line search alpha, max atom move = 1 0.038573 Iterations, force evaluations = 85 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4416 | 1.4416 | 1.4416 | 0.0 | 98.36 Neigh | 0.0068839 | 0.0068839 | 0.0068839 | 0.0 | 0.47 Comm | 0.013502 | 0.013502 | 0.013502 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003719 | | | 0.25 Nlocal: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12306 ave 12306 max 12306 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: 351988 ave 351988 max 351988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351988 Ave neighs/atom = 604.79 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.793 | 5.793 | 5.793 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -2418.5293 0 -2418.5293 1438.4134 6858.9619 109 0 -2419.2949 0 -2419.2949 10091.301 6823.1166 Loop time of 0.277713 on 1 procs for 24 steps with 582 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2418.52927861 -2419.29374955 -2419.29493944 Force two-norm initial, final = 60.7841 1.93673 Force max component initial, final = 56.7451 1.62083 Final line search alpha, max atom move = 0.000194406 0.000315097 Iterations, force evaluations = 24 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26914 | 0.26914 | 0.26914 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024018 | 0.0024018 | 0.0024018 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00617 | | | 2.22 Nlocal: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12252 ave 12252 max 12252 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: 351766 ave 351766 max 351766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351766 Ave neighs/atom = 604.409 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.941 | 5.941 | 5.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2419.2949 0 -2419.2949 10091.301 Loop time of 1.90735e-06 on 1 procs for 0 steps with 582 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: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13608 ave 13608 max 13608 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: 354992 ave 354992 max 354992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354992 Ave neighs/atom = 609.952 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) = 5.941 | 5.941 | 5.941 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 -2419.2949 -2419.2949 24.81794 97.880657 2.8087959 10091.301 10091.301 386.02747 30070.139 -182.26315 2.2973728 372.1645 Loop time of 9.53674e-07 on 1 procs for 0 steps with 582 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: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13608 ave 13608 max 13608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177496 ave 177496 max 177496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354992 ave 354992 max 354992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354992 Ave neighs/atom = 609.952 Neighbor list builds = 0 Dangerous builds = 0 582 -2419.29493944377 eV 2.29737276713756 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01