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 -65.034 0) to (32.515 65.034 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.50208 4.50208 4.03299 Created 522 atoms create_atoms CPU = 0.000267982 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.50208 4.50208 4.03299 Created 522 atoms create_atoms CPU = 0.000123978 secs 522 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 = 5 19 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 8 atoms, new total = 1036 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 = 5 19 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) = 11.38 | 11.38 | 11.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2976.2595 0 -2976.2595 7032.5003 45 0 -3016.2199 0 -3016.2199 -874.34186 Loop time of 1.24493 on 1 procs for 45 steps with 1036 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 = -2976.25951846 -3016.21701891 -3016.21990776 Force two-norm initial, final = 28.8278 0.159922 Force max component initial, final = 7.03474 0.0194938 Final line search alpha, max atom move = 1 0.0194938 Iterations, force evaluations = 45 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2052 | 1.2052 | 1.2052 | 0.0 | 96.81 Neigh | 0.029946 | 0.029946 | 0.029946 | 0.0 | 2.41 Comm | 0.0074017 | 0.0074017 | 0.0074017 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002389 | | | 0.19 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16366 ave 16366 max 16366 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: 691016 ave 691016 max 691016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691016 Ave neighs/atom = 667.004 Neighbor list builds = 2 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -3016.2199 0 -3016.2199 -874.34186 17056.159 49 0 -3016.2484 0 -3016.2484 -757.89689 17053.176 Loop time of 0.095772 on 1 procs for 4 steps with 1036 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.21990776 -3016.2472264 -3016.24842417 Force two-norm initial, final = 13.8517 2.72102 Force max component initial, final = 12.496 2.69294 Final line search alpha, max atom move = 0.000196133 0.000528174 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094016 | 0.094016 | 0.094016 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001233 | | | 1.29 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16373 ave 16373 max 16373 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: 691800 ave 691800 max 691800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691800 Ave neighs/atom = 667.761 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 = 5 19 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) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3016.2484 0 -3016.2484 -757.89689 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16373 ave 16373 max 16373 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: 691716 ave 691716 max 691716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691716 Ave neighs/atom = 667.68 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) = 10.9 | 10.9 | 10.9 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 -3016.2484 -3016.2484 32.424955 130.06804 4.0434802 -757.89689 -757.89689 -252.30633 -1989.6141 -31.770231 2.5646164 274.83557 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16373 ave 16373 max 16373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345858 ave 345858 max 345858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 691716 ave 691716 max 691716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691716 Ave neighs/atom = 667.68 Neighbor list builds = 0 Dangerous builds = 0 1036 -3016.24842417298 eV 2.56461640302162 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01