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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -40.3161 0) to (8.06251 40.3161 3.60566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83751 4.83751 3.60566 Created 102 atoms create_atoms CPU = 0.000180006 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83751 4.83751 3.60566 Created 102 atoms create_atoms CPU = 5.91278e-05 secs 102 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 3 22 1 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 199 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 3 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -684.03249 0 -684.03249 612650.22 38 0 -828.82453 0 -828.82453 3792.0888 Loop time of 0.0391128 on 1 procs for 38 steps with 199 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -684.032491157 -828.823725405 -828.824529787 Force two-norm initial, final = 1029.19 0.100609 Force max component initial, final = 501.919 0.0312805 Final line search alpha, max atom move = 1 0.0312805 Iterations, force evaluations = 38 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037111 | 0.037111 | 0.037111 | 0.0 | 94.88 Neigh | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 1.57 Comm | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003631 | | | 0.93 Nlocal: 199 ave 199 max 199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3236 ave 3236 max 3236 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: 33654 ave 33654 max 33654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33654 Ave neighs/atom = 169.116 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -828.82453 0 -828.82453 3792.0888 2344.037 50 0 -828.91272 0 -828.91272 -867.96598 2353.0565 Loop time of 0.0080719 on 1 procs for 12 steps with 199 atoms 123.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.824529787 -828.912003335 -828.912724548 Force two-norm initial, final = 13.2586 0.366441 Force max component initial, final = 13.041 0.105607 Final line search alpha, max atom move = 0.00130296 0.000137602 Iterations, force evaluations = 12 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0073972 | 0.0073972 | 0.0073972 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 2.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004847 | | | 6.00 Nlocal: 199 ave 199 max 199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3236 ave 3236 max 3236 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: 33700 ave 33700 max 33700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33700 Ave neighs/atom = 169.347 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 3 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -828.91272 0 -828.91272 -867.96598 Loop time of 9.53674e-07 on 1 procs for 0 steps with 199 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: 199 ave 199 max 199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3236 ave 3236 max 3236 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: 31858 ave 31858 max 31858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31858 Ave neighs/atom = 160.09 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) = 4.576 | 4.576 | 4.576 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 -828.91272 -828.91272 7.9975616 80.6323 3.6489315 -867.96598 -867.96598 37.762208 -2593.85 -47.810209 2.3452123 121.0797 Loop time of 9.53674e-07 on 1 procs for 0 steps with 199 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: 199 ave 199 max 199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3236 ave 3236 max 3236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15929 ave 15929 max 15929 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31858 ave 31858 max 31858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31858 Ave neighs/atom = 160.09 Neighbor list builds = 0 Dangerous builds = 0 199 -828.912724548456 eV 2.34521229293728 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00