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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -54.8868 0) to (31.6873 54.8868 4.96896) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.67517 4.19877 4.96896 Created 734 atoms create_atoms CPU = 0.000519991 secs 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.67517 4.19877 4.96896 Created 734 atoms create_atoms CPU = 0.000393867 secs 734 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 22 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1456 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.768 | 6.768 | 6.768 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5916.5137 0 -5916.5137 10035.469 376 0 -6018.2031 0 -6018.2031 -7851.505 Loop time of 8.58536 on 1 procs for 376 steps with 1456 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 = -5916.51369545 -6018.19715358 -6018.20311343 Force two-norm initial, final = 84.6886 0.347661 Force max component initial, final = 19.0344 0.12695 Final line search alpha, max atom move = 0.832893 0.105736 Iterations, force evaluations = 376 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.365 | 8.365 | 8.365 | 0.0 | 97.43 Neigh | 0.13014 | 0.13014 | 0.13014 | 0.0 | 1.52 Comm | 0.064409 | 0.064409 | 0.064409 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02584 | | | 0.30 Nlocal: 1456 ave 1456 max 1456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13207 ave 13207 max 13207 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: 557898 ave 557898 max 557898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557898 Ave neighs/atom = 383.172 Neighbor list builds = 11 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 : 376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.77 | 6.77 | 6.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 376 0 -6018.2031 0 -6018.2031 -7851.505 17284.162 395 0 -6025.0798 0 -6025.0798 -9311.4641 17287.42 Loop time of 0.288547 on 1 procs for 19 steps with 1456 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6018.20311343 -6025.07941391 -6025.07976938 Force two-norm initial, final = 625.569 3.18517 Force max component initial, final = 485.75 1.85692 Final line search alpha, max atom move = 0.000309835 0.000575338 Iterations, force evaluations = 19 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28152 | 0.28152 | 0.28152 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016828 | 0.0016828 | 0.0016828 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005347 | | | 1.85 Nlocal: 1456 ave 1456 max 1456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13133 ave 13133 max 13133 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: 559272 ave 559272 max 559272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559272 Ave neighs/atom = 384.115 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.906 | 6.906 | 6.906 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6025.0798 0 -6025.0798 -9311.4641 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1456 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: 1456 ave 1456 max 1456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13182 ave 13182 max 13182 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: 557064 ave 557064 max 557064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557064 Ave neighs/atom = 382.599 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) = 6.906 | 6.906 | 6.906 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 -6025.0798 -6025.0798 31.193538 109.77365 5.0485594 -9311.4641 -9311.4641 93.002636 -28202.248 174.85365 2.3785745 5466.8292 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1456 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: 1456 ave 1456 max 1456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13182 ave 13182 max 13182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278532 ave 278532 max 278532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557064 ave 557064 max 557064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557064 Ave neighs/atom = 382.599 Neighbor list builds = 0 Dangerous builds = 0 1456 -6025.07976938001 eV 2.37857445792608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09