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 = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -71.9071 0) to (50.8432 71.9071 5.64924) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.90463 6.65769 5.64924 Created 1298 atoms create_atoms CPU = 0.000939131 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.90463 6.65769 5.64924 Created 1298 atoms create_atoms CPU = 0.000803947 secs 1298 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 14 38 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2574 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.109 | 6.109 | 6.109 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8418.659 0 -8418.659 1194.4781 110 0 -8443.6693 0 -8443.6693 -3248.351 Loop time of 3.532 on 1 procs for 110 steps with 2574 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8418.65899722 -8443.66141311 -8443.66931165 Force two-norm initial, final = 18.9803 0.201445 Force max component initial, final = 3.46145 0.0425266 Final line search alpha, max atom move = 1 0.0425266 Iterations, force evaluations = 110 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4925 | 3.4925 | 3.4925 | 0.0 | 98.88 Neigh | 0.013336 | 0.013336 | 0.013336 | 0.0 | 0.38 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01119 | | | 0.32 Nlocal: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10411 ave 10411 max 10411 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: 339608 ave 339608 max 339608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339608 Ave neighs/atom = 131.938 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 : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.11 | 6.11 | 6.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -8443.6693 0 -8443.6693 -3248.351 41307.076 114 0 -8443.7719 0 -8443.7719 -1883.2802 41166.698 Loop time of 0.105502 on 1 procs for 4 steps with 2574 atoms 104.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8443.66931165 -8443.77147889 -8443.77186169 Force two-norm initial, final = 68.8907 0.216406 Force max component initial, final = 64.6315 0.0425564 Final line search alpha, max atom move = 0.000219226 9.32947e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10378 | 0.10378 | 0.10378 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001318 | | | 1.25 Nlocal: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10383 ave 10383 max 10383 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: 339468 ave 339468 max 339468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339468 Ave neighs/atom = 131.883 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.247 | 6.247 | 6.247 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8443.7719 0 -8443.7719 -1883.2802 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2574 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: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10383 ave 10383 max 10383 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: 339676 ave 339676 max 339676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339676 Ave neighs/atom = 131.964 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) = 6.247 | 6.247 | 6.247 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 -8443.7719 -8443.7719 50.822732 143.81419 5.6323066 -1883.2802 -1883.2802 -0.56113669 -5649.4912 0.2116244 2.5860786 2150.3032 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2574 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: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10383 ave 10383 max 10383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169838 ave 169838 max 169838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339676 ave 339676 max 339676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339676 Ave neighs/atom = 131.964 Neighbor list builds = 0 Dangerous builds = 0 2574 -8443.77186168988 eV 2.58607860241354 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03