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 = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -46.6001 0) to (32.9486 46.6001 5.14571) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62538 6.25074 5.14571 Created 660 atoms create_atoms CPU = 0.000433922 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62538 6.25074 5.14571 Created 660 atoms create_atoms CPU = 0.000407934 secs 660 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 20 2 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1308 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.3 | 6.3 | 6.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4415.3262 0 -4415.3262 8740.8719 66 0 -4442.0035 0 -4442.0035 -625.10521 Loop time of 1.20798 on 1 procs for 66 steps with 1308 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4415.32619311 -4441.99957578 -4442.00345367 Force two-norm initial, final = 35.0633 0.175594 Force max component initial, final = 6.60206 0.0111516 Final line search alpha, max atom move = 1 0.0111516 Iterations, force evaluations = 66 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1782 | 1.1782 | 1.1782 | 0.0 | 97.53 Neigh | 0.017711 | 0.017711 | 0.017711 | 0.0 | 1.47 Comm | 0.0080214 | 0.0080214 | 0.0080214 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004049 | | | 0.34 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10499 ave 10499 max 10499 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: 415408 ave 415408 max 415408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415408 Ave neighs/atom = 317.59 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.301 | 6.301 | 6.301 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -4442.0035 0 -4442.0035 -625.10521 15801.54 69 0 -4442.0384 0 -4442.0384 1421.0611 15779.2 Loop time of 0.0555251 on 1 procs for 3 steps with 1308 atoms 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4442.00345367 -4442.03788981 -4442.03835187 Force two-norm initial, final = 38.4468 0.971315 Force max component initial, final = 37.2452 0.933493 Final line search alpha, max atom move = 0.000189744 0.000177125 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054292 | 0.054292 | 0.054292 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009282 | | | 1.67 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10573 ave 10573 max 10573 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: 415152 ave 415152 max 415152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415152 Ave neighs/atom = 317.394 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.439 | 6.439 | 6.439 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4442.0384 0 -4442.0384 1421.0611 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1308 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 | | 2.146e-06 | | |100.00 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10573 ave 10573 max 10573 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: 415216 ave 415216 max 415216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415216 Ave neighs/atom = 317.443 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) = 6.439 | 6.439 | 6.439 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 -4442.0384 -4442.0384 32.884051 93.200101 5.1485304 1421.0611 1421.0611 -94.598555 4337.915 19.866732 2.3522685 641.26674 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1308 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: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10573 ave 10573 max 10573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207608 ave 207608 max 207608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415216 ave 415216 max 415216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415216 Ave neighs/atom = 317.443 Neighbor list builds = 0 Dangerous builds = 0 1308 -4442.03835186961 eV 2.35226850722293 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01