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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -42.8753 0) to (42.8713 42.8753 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69087 5.69087 4.03299 Created 454 atoms create_atoms CPU = 0.000207901 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69087 5.69087 4.03299 Created 454 atoms create_atoms CPU = 0.000102043 secs 454 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 898 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 7.034 | 7.034 | 7.034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2568.1833 0 -2568.1833 7685.6639 129 0 -2616.6802 0 -2616.6802 -3591.7147 Loop time of 3.0345 on 1 procs for 129 steps with 898 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 = -2568.18331318 -2616.67787277 -2616.6802358 Force two-norm initial, final = 27.8665 0.151743 Force max component initial, final = 6.67951 0.0298057 Final line search alpha, max atom move = 1 0.0298057 Iterations, force evaluations = 129 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9796 | 2.9796 | 2.9796 | 0.0 | 98.19 Neigh | 0.028777 | 0.028777 | 0.028777 | 0.0 | 0.95 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00628 | | | 0.21 Nlocal: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14662 ave 14662 max 14662 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: 592304 ave 592304 max 592304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592304 Ave neighs/atom = 659.581 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 : 129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.034 | 7.034 | 7.034 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129 0 -2616.6802 0 -2616.6802 -3591.7147 14826.213 132 0 -2616.705 0 -2616.705 -2543.6464 14804.96 Loop time of 0.087039 on 1 procs for 3 steps with 898 atoms 103.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2616.6802358 -2616.70245555 -2616.70495432 Force two-norm initial, final = 25.3078 0.158506 Force max component initial, final = 24.413 0.0292787 Final line search alpha, max atom move = 0.000158959 4.65412e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085539 | 0.085539 | 0.085539 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001052 | | | 1.21 Nlocal: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14598 ave 14598 max 14598 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: 594092 ave 594092 max 594092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594092 Ave neighs/atom = 661.572 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 7.171 | 7.171 | 7.171 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2616.705 0 -2616.705 -2543.6464 Loop time of 9.53674e-07 on 1 procs for 0 steps with 898 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: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14614 ave 14614 max 14614 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: 594708 ave 594708 max 594708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594708 Ave neighs/atom = 662.258 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) = 7.171 | 7.171 | 7.171 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 -2616.705 -2616.705 42.775508 85.750578 4.0362217 -2543.6464 -2543.6464 1.8877586 -7633.1296 0.30260246 2.5802571 175.27616 Loop time of 9.53674e-07 on 1 procs for 0 steps with 898 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: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 297354 ave 297354 max 297354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594708 ave 594708 max 594708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594708 Ave neighs/atom = 662.258 Neighbor list builds = 0 Dangerous builds = 0 898 -2616.70495432039 eV 2.58025714424605 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03