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 = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -70.676 0) to (70.672 70.676 3.99462) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64473 5.64473 3.99462 Created 1254 atoms create_atoms CPU = 0.000463963 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64473 5.64473 3.99462 Created 1254 atoms create_atoms CPU = 0.000360012 secs 1254 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 19 38 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2476 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 19 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 9.997 | 9.997 | 9.997 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8094.2575 0 -8094.2575 502.48853 382 0 -8126.9003 0 -8126.9003 -4128.6678 Loop time of 11.1227 on 1 procs for 382 steps with 2476 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 = -8094.25750145 -8126.90029865 -8126.90029865 Force two-norm initial, final = 17.055 8.97068e-06 Force max component initial, final = 2.85442 1.17405e-06 Final line search alpha, max atom move = 1 1.17405e-06 Iterations, force evaluations = 382 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 98.77 Neigh | 0.042031 | 0.042031 | 0.042031 | 0.0 | 0.38 Comm | 0.057842 | 0.057842 | 0.057842 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03641 | | | 0.33 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14219 ave 14219 max 14219 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: 326296 ave 326296 max 326296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326296 Ave neighs/atom = 131.784 Neighbor list builds = 6 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 : 382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.998 | 9.998 | 9.998 Mbytes Step Temp E_pair E_mol TotEng Press Volume 382 0 -8126.9003 0 -8126.9003 -4128.6678 39904.714 396 0 -8127.1696 0 -8127.1696 -1911.4084 39677.267 Loop time of 0.922865 on 1 procs for 14 steps with 2476 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8126.90029865 -8127.16964806 -8127.16964806 Force two-norm initial, final = 85.4138 0.115838 Force max component initial, final = 79.9305 0.0785422 Final line search alpha, max atom move = 6.36654e-07 5.00042e-08 Iterations, force evaluations = 14 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90572 | 0.90572 | 0.90572 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037186 | 0.0037186 | 0.0037186 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01343 | | | 1.45 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 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: 326584 ave 326584 max 326584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326584 Ave neighs/atom = 131.9 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 19 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 9.511 | 9.511 | 9.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8127.1696 0 -8127.1696 -1911.4084 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2476 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 | | 1.192e-06 | | |100.00 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14219 ave 14219 max 14219 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: 326976 ave 326976 max 326976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326976 Ave neighs/atom = 132.058 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) = 9.511 | 9.511 | 9.511 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 -8127.1696 -8127.1696 70.772435 141.35195 3.9662108 -1911.4084 -1911.4084 2.1459556 -5739.5203 3.1489988 2.5495771 173.5322 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14219 ave 14219 max 14219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163488 ave 163488 max 163488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326976 ave 326976 max 326976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326976 Ave neighs/atom = 132.058 Neighbor list builds = 0 Dangerous builds = 0 2476 -8127.16964805847 eV 2.54957710551264 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12