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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -54.1431 0) to (44.2047 54.1431 8.96122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44989 5.19145 5.97415 Created 1758 atoms create_atoms CPU = 0.00057292 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44989 5.19145 5.97415 Created 1758 atoms create_atoms CPU = 0.000564814 secs 1758 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 30 3 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 3456 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.567 | 6.567 | 6.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13344.476 0 -13344.476 -3041.5306 1383 0 -13548.477 0 -13548.477 -58690.657 Loop time of 28.7637 on 1 procs for 1383 steps with 3456 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 = -13344.4759655 -13548.4642125 -13548.4767404 Force two-norm initial, final = 24.229 0.502042 Force max component initial, final = 3.40808 0.217422 Final line search alpha, max atom move = 0.498688 0.108426 Iterations, force evaluations = 1383 2742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.149 | 28.149 | 28.149 | 0.0 | 97.86 Neigh | 0.23563 | 0.23563 | 0.23563 | 0.0 | 0.82 Comm | 0.18494 | 0.18494 | 0.18494 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1946 | | | 0.68 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10284 ave 10284 max 10284 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: 474162 ave 474162 max 474162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474162 Ave neighs/atom = 137.2 Neighbor list builds = 17 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 : 1383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.57 | 6.57 | 6.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1383 0 -13548.477 0 -13548.477 -58690.657 42895.161 1423 0 -13586.581 0 -13586.581 -19617.335 41684.329 Loop time of 0.43231 on 1 procs for 40 steps with 3456 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13548.4767404 -13586.5784552 -13586.5806187 Force two-norm initial, final = 2059.7 7.61246 Force max component initial, final = 2027.25 3.55088 Final line search alpha, max atom move = 0.000191238 0.000679064 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40548 | 0.40548 | 0.40548 | 0.0 | 93.79 Neigh | 0.011991 | 0.011991 | 0.011991 | 0.0 | 2.77 Comm | 0.0026367 | 0.0026367 | 0.0026367 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0122 | | | 2.82 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10348 ave 10348 max 10348 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: 481914 ave 481914 max 481914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481914 Ave neighs/atom = 139.443 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.707 | 6.707 | 6.707 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13586.581 0 -13586.581 -19617.335 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10299 ave 10299 max 10299 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: 481860 ave 481860 max 481860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481860 Ave neighs/atom = 139.427 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) = 6.707 | 6.707 | 6.707 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 -13586.581 -13586.581 42.485424 108.28618 9.0606602 -19617.335 -19617.335 131.17319 -58854.152 -129.0251 2.2458948 6101.4638 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10299 ave 10299 max 10299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240930 ave 240930 max 240930 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481860 ave 481860 max 481860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481860 Ave neighs/atom = 139.427 Neighbor list builds = 0 Dangerous builds = 0 3456 -13586.5806187074 eV 2.24589477489078 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:29