LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -60.4534 0) to (60.4494 60.4534 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.48751 4.48751 3.99461 Created 917 atoms create_atoms CPU = 0.000334024 secs 917 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.48751 4.48751 3.99461 Created 917 atoms create_atoms CPU = 0.000185013 secs 917 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 16 32 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 1809 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 16 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.57 | 5.57 | 5.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5914.6486 0 -5914.6486 0.44256876 242 0 -5928.4742 0 -5928.4742 -3893.5058 Loop time of 5.73124 on 1 procs for 242 steps with 1809 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5914.64863524 -5928.47422353 -5928.47422353 Force two-norm initial, final = 10.6144 1.02457e-05 Force max component initial, final = 2.66083 2.46409e-06 Final line search alpha, max atom move = 1 2.46409e-06 Iterations, force evaluations = 242 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6775 | 5.6775 | 5.6775 | 0.0 | 99.06 Neigh | 0.0058479 | 0.0058479 | 0.0058479 | 0.0 | 0.10 Comm | 0.029519 | 0.029519 | 0.029519 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01839 | | | 0.32 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10886 ave 10886 max 10886 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: 234498 ave 234498 max 234498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234498 Ave neighs/atom = 129.629 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 : 242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.57 | 5.57 | 5.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 242 0 -5928.4742 0 -5928.4742 -3893.5058 29195.559 257 0 -5928.7196 0 -5928.7196 -1051.1241 28984.575 Loop time of 0.636154 on 1 procs for 15 steps with 1809 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5928.47422353 -5928.71956163 -5928.71956163 Force two-norm initial, final = 82.6871 0.811841 Force max component initial, final = 68.5551 0.651142 Final line search alpha, max atom move = 1.0481e-08 6.82458e-09 Iterations, force evaluations = 15 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62297 | 0.62297 | 0.62297 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030746 | 0.0030746 | 0.0030746 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01011 | | | 1.59 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10906 ave 10906 max 10906 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: 235638 ave 235638 max 235638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235638 Ave neighs/atom = 130.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 16 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.708 | 5.708 | 5.708 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5928.7196 0 -5928.7196 -1051.1241 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1809 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: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10926 ave 10926 max 10926 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: 236368 ave 236368 max 236368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236368 Ave neighs/atom = 130.662 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.708 | 5.708 | 5.708 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 -5928.7196 -5928.7196 60.032889 120.90678 3.9932551 -1051.1241 -1051.1241 35.745079 -3215.557 26.439499 2.5257544 685.25847 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1809 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: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10926 ave 10926 max 10926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118184 ave 118184 max 118184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 236368 ave 236368 max 236368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236368 Ave neighs/atom = 130.662 Neighbor list builds = 0 Dangerous builds = 0 1809 -5928.71956163456 eV 2.52575437342062 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06