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 = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -47.7267 0) to (58.4481 47.7267 9.87953) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67978 6.13577 6.58635 Created 1685 atoms create_atoms CPU = 0.000795841 secs 1685 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.67978 6.13577 6.58635 Created 1685 atoms create_atoms CPU = 0.00069499 secs 1685 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 23 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 3312 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.615 | 6.615 | 6.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11112.862 0 -11112.862 -2720.4148 24 0 -11127.674 0 -11127.674 -7094.2317 Loop time of 0.522738 on 1 procs for 24 steps with 3312 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 = -11112.8619467 -11127.6657761 -11127.6743727 Force two-norm initial, final = 16.9514 0.196851 Force max component initial, final = 4.56096 0.0228432 Final line search alpha, max atom move = 1 0.0228432 Iterations, force evaluations = 24 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50073 | 0.50073 | 0.50073 | 0.0 | 95.79 Neigh | 0.015614 | 0.015614 | 0.015614 | 0.0 | 2.99 Comm | 0.0031016 | 0.0031016 | 0.0031016 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003296 | | | 0.63 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10482 ave 10482 max 10482 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: 466568 ave 466568 max 466568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466568 Ave neighs/atom = 140.872 Neighbor list builds = 1 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.615 | 6.615 | 6.615 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -11127.674 0 -11127.674 -7094.2317 55118.598 29 0 -11128.404 0 -11128.404 -1747.3691 54739.588 Loop time of 0.0736399 on 1 procs for 5 steps with 3312 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11127.6743727 -11128.3990918 -11128.4042405 Force two-norm initial, final = 292.484 5.37749 Force max component initial, final = 229.861 4.54174 Final line search alpha, max atom move = 7.53137e-05 0.000342055 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071522 | 0.071522 | 0.071522 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001733 | | | 2.35 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10492 ave 10492 max 10492 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: 468348 ave 468348 max 468348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468348 Ave neighs/atom = 141.409 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.753 | 6.753 | 6.753 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11128.404 0 -11128.404 -1747.3691 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10497 ave 10497 max 10497 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: 469216 ave 469216 max 469216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469216 Ave neighs/atom = 141.671 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) = 6.753 | 6.753 | 6.753 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 -11128.404 -11128.404 58.31128 95.453409 9.8346183 -1747.3691 -1747.3691 132.62117 -5458.2183 83.489924 2.6814174 1979.1002 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10497 ave 10497 max 10497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234608 ave 234608 max 234608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469216 ave 469216 max 469216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469216 Ave neighs/atom = 141.671 Neighbor list builds = 0 Dangerous builds = 0 3312 -11128.4042404814 eV 2.68141737256217 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00