LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -65.8188 0) to (32.9074 65.8188 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5564 4.5564 4.08165 Created 522 atoms create_atoms CPU = 0.000261068 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5564 4.5564 4.08165 Created 522 atoms create_atoms CPU = 0.000124931 secs 522 atoms in group lower Displacing atoms ... 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1032 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 6.279 | 6.279 | 6.279 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3681.0451 0 -3681.0451 -177.04724 333 0 -3688.1693 0 -3688.1693 -3344.8542 Loop time of 8.12896 on 1 procs for 333 steps with 1032 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3681.04509877 -3688.16933252 -3688.16933252 Force two-norm initial, final = 11.0909 1.3613e-05 Force max component initial, final = 2.83279 2.15294e-06 Final line search alpha, max atom move = 1 2.15294e-06 Iterations, force evaluations = 333 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0606 | 8.0606 | 8.0606 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050248 | 0.050248 | 0.050248 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01812 | | | 0.22 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13822 ave 13822 max 13822 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: 438960 ave 438960 max 438960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438960 Ave neighs/atom = 425.349 Neighbor list builds = 0 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 : 333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.279 | 6.279 | 6.279 Mbytes Step Temp E_pair E_mol TotEng Press Volume 333 0 -3688.1693 0 -3688.1693 -3344.8542 17681.094 1333 0 -3688.2208 0 -3688.2208 -518.26496 17627.153 Loop time of 26.0198 on 1 procs for 1000 steps with 1032 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3688.16933252 -3688.22077508 -3688.22077516 Force two-norm initial, final = 47.6261 0.018841 Force max component initial, final = 33.8835 0.0112689 Final line search alpha, max atom move = 0.126516 0.00142569 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.447 | 25.447 | 25.447 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14339 | 0.14339 | 0.14339 | 0.0 | 0.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4296 | | | 1.65 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13815 ave 13815 max 13815 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: 439712 ave 439712 max 439712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439712 Ave neighs/atom = 426.078 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 6.418 | 6.418 | 6.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3688.2208 0 -3688.2208 -518.26496 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1032 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: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13850 ave 13850 max 13850 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: 439976 ave 439976 max 439976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439976 Ave neighs/atom = 426.333 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.418 | 6.418 | 6.418 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 -3688.2208 -3688.2208 32.856408 131.63758 4.0755122 -518.26496 -518.26496 -0.7522187 -1555.0654 1.0227139 2.4811485 388.06541 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1032 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: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13850 ave 13850 max 13850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219988 ave 219988 max 219988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439976 ave 439976 max 439976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439976 Ave neighs/atom = 426.333 Neighbor list builds = 0 Dangerous builds = 0 1032 -3688.22077515757 eV 2.48114854620173 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34