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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -59.6727 0) to (48.7193 59.6727 9.87644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.00649 5.72166 6.58429 Created 1757 atoms create_atoms CPU = 0.000746012 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.00649 5.72166 6.58429 Created 1757 atoms create_atoms CPU = 0.00057292 secs 1757 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 12 28 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 50 atoms, new total = 3464 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 7.41 | 7.41 | 7.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11564.222 0 -11564.222 796.06326 71 0 -11607.716 0 -11607.716 -4290.5556 Loop time of 1.66347 on 1 procs for 71 steps with 3464 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11564.2219367 -11607.7044224 -11607.7159949 Force two-norm initial, final = 38.1649 0.293796 Force max component initial, final = 5.95926 0.0667061 Final line search alpha, max atom move = 1 0.0667061 Iterations, force evaluations = 71 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.627 | 1.627 | 1.627 | 0.0 | 97.81 Neigh | 0.01661 | 0.01661 | 0.01661 | 0.0 | 1.00 Comm | 0.0099545 | 0.0099545 | 0.0099545 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00994 | | | 0.60 Nlocal: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11321 ave 11321 max 11321 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: 600098 ave 600098 max 600098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600098 Ave neighs/atom = 173.238 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.41 | 7.41 | 7.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -11607.716 0 -11607.716 -4290.5556 57425.842 74 0 -11608.069 0 -11608.069 -543.39993 57162.002 Loop time of 0.0704682 on 1 procs for 3 steps with 3464 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 = -11607.7159949 -11608.0578482 -11608.0688066 Force two-norm initial, final = 214.427 2.10651 Force max component initial, final = 158.414 1.50308 Final line search alpha, max atom move = 3.3398e-05 5.01998e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068667 | 0.068667 | 0.068667 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00146 | | | 2.07 Nlocal: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11308 ave 11308 max 11308 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: 600754 ave 600754 max 600754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600754 Ave neighs/atom = 173.428 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 7.549 | 7.549 | 7.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11608.069 0 -11608.069 -543.39993 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3464 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: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11347 ave 11347 max 11347 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: 601106 ave 601106 max 601106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601106 Ave neighs/atom = 173.529 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) = 7.549 | 7.549 | 7.549 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 -11608.069 -11608.069 48.614299 119.3455 9.8522941 -543.39993 -543.39993 42.038572 -1632.2193 -40.019031 2.5751945 2282.4016 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3464 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: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11347 ave 11347 max 11347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300553 ave 300553 max 300553 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 601106 ave 601106 max 601106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601106 Ave neighs/atom = 173.529 Neighbor list builds = 0 Dangerous builds = 0 3464 -11608.0688066002 eV 2.57519447412535 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01