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 = 2.85526 2.85526 2.85526 Created orthogonal box = (0 -34.5031 0) to (42.254 34.5031 6.99393) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05175 4.25345 4.66262 Created 881 atoms create_atoms CPU = 0.000407219 secs 881 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05175 4.25345 4.66262 Created 881 atoms create_atoms CPU = 0.000270128 secs 881 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 ghost atom cutoff = 8 binsize = 4, bins = 11 18 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 1739 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 ghost atom cutoff = 8 binsize = 4, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.572 | 5.572 | 5.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6744.9979 0 -6744.9979 64118.436 95 0 -7142.3947 0 -7142.3947 -2855.7287 Loop time of 1.14069 on 1 procs for 95 steps with 1739 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 = -6744.99790353 -7142.38887234 -7142.39465167 Force two-norm initial, final = 460.358 0.241602 Force max component initial, final = 86.5537 0.04875 Final line search alpha, max atom move = 1 0.04875 Iterations, force evaluations = 95 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1149 | 1.1149 | 1.1149 | 0.0 | 97.74 Neigh | 0.0086071 | 0.0086071 | 0.0086071 | 0.0 | 0.75 Comm | 0.010112 | 0.010112 | 0.010112 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007082 | | | 0.62 Nlocal: 1739 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7886 ave 7886 max 7886 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: 293864 ave 293864 max 293864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293864 Ave neighs/atom = 168.984 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.576 | 5.576 | 5.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -7142.3947 0 -7142.3947 -2855.7287 20392.771 98 0 -7142.485 0 -7142.485 1606.6584 20340.194 Loop time of 0.0408111 on 1 procs for 3 steps with 1739 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7142.39465167 -7142.48383991 -7142.48495196 Force two-norm initial, final = 93.1179 0.269902 Force max component initial, final = 76.7628 0.0569963 Final line search alpha, max atom move = 0.000156878 8.94145e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039494 | 0.039494 | 0.039494 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001023 | | | 2.51 Nlocal: 1739 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8071 ave 8071 max 8071 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: 293226 ave 293226 max 293226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293226 Ave neighs/atom = 168.618 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 ghost atom cutoff = 8 binsize = 4, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.714 | 5.714 | 5.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7142.485 0 -7142.485 1606.6584 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1739 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 | | 1.907e-06 | | |100.00 Nlocal: 1739 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8077 ave 8077 max 8077 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: 293436 ave 293436 max 293436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293436 Ave neighs/atom = 168.738 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) = 5.714 | 5.714 | 5.714 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 -7142.485 -7142.485 42.175575 69.006145 6.9888594 1606.6584 1606.6584 0.44545524 4820.294 -0.76428078 2.2128293 1455.3707 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1739 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: 1739 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8077 ave 8077 max 8077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146718 ave 146718 max 146718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 293436 ave 293436 max 293436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293436 Ave neighs/atom = 168.738 Neighbor list builds = 0 Dangerous builds = 0 1739 -7142.48495196235 eV 2.21282929871632 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01