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 = 2.86 2.86 2.86 Created orthogonal box = (0 -28.8874 0) to (20.4245 28.8874 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.60432 4.53091 4.04465 Created 206 atoms create_atoms CPU = 0.000214815 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.60432 4.53091 4.04465 Created 206 atoms create_atoms CPU = 9.58443e-05 secs 206 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 17 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 412 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.456 | 4.456 | 4.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1508.5149 0 -1508.5149 183312 168 0 -1793.9723 0 -1793.9723 85428.851 Loop time of 0.364039 on 1 procs for 168 steps with 412 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1508.51490452 -1793.97068469 -1793.97233833 Force two-norm initial, final = 309.513 0.214668 Force max component initial, final = 69.9379 0.0471785 Final line search alpha, max atom move = 1 0.0471785 Iterations, force evaluations = 168 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3519 | 0.3519 | 0.3519 | 0.0 | 96.66 Neigh | 0.0029368 | 0.0029368 | 0.0029368 | 0.0 | 0.81 Comm | 0.005975 | 0.005975 | 0.005975 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00323 | | | 0.89 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3520 ave 3520 max 3520 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: 55552 ave 55552 max 55552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55552 Ave neighs/atom = 134.835 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 : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.456 | 4.456 | 4.456 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168 0 -1793.9723 0 -1793.9723 85428.851 4772.7725 225 0 -1798.3269 0 -1798.3269 21914.849 4916.4626 Loop time of 0.0772231 on 1 procs for 57 steps with 412 atoms 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1793.97233833 -1798.32555566 -1798.3268965 Force two-norm initial, final = 320.497 3.09998 Force max component initial, final = 282.266 1.22684 Final line search alpha, max atom move = 0.000233912 0.000286973 Iterations, force evaluations = 57 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072288 | 0.072288 | 0.072288 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003741 | | | 4.84 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3523 ave 3523 max 3523 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: 56072 ave 56072 max 56072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56072 Ave neighs/atom = 136.097 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.593 | 4.593 | 4.593 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1798.3269 0 -1798.3269 21914.849 Loop time of 9.53674e-07 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3515 ave 3515 max 3515 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: 52472 ave 52472 max 52472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52472 Ave neighs/atom = 127.359 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) = 4.593 | 4.593 | 4.593 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 -1798.3269 -1798.3269 20.54377 57.774865 4.1422247 21914.849 21914.849 402.13731 65043.514 298.89565 2.3104931 2535.6892 Loop time of 9.53674e-07 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3515 ave 3515 max 3515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26236 ave 26236 max 26236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52472 ave 52472 max 52472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52472 Ave neighs/atom = 127.359 Neighbor list builds = 0 Dangerous builds = 0 412 -1798.32689649663 eV 2.31049309088242 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00