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 = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -33.9833 0) to (16.9903 33.9833 2.65344) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.72958 3.72958 2.65344 Created 165 atoms create_atoms CPU = 0.000193119 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.72958 3.72958 2.65344 Created 165 atoms create_atoms CPU = 7.48634e-05 secs 165 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 19 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 324 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.457 | 4.457 | 4.457 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2656.9364 0 -2656.9364 41624.41 57 0 -2696.2669 0 -2696.2669 -14653.212 Loop time of 1.02639 on 1 procs for 57 steps with 324 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2656.9363527 -2696.26436095 -2696.26685789 Force two-norm initial, final = 75.0836 0.311407 Force max component initial, final = 31.156 0.042179 Final line search alpha, max atom move = 0.963642 0.0406455 Iterations, force evaluations = 57 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 99.37 Neigh | 0.0017378 | 0.0017378 | 0.0017378 | 0.0 | 0.17 Comm | 0.0033598 | 0.0033598 | 0.0033598 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001351 | | | 0.13 Nlocal: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4506 ave 4506 max 4506 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: 57440 ave 57440 max 57440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57440 Ave neighs/atom = 177.284 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.457 | 4.457 | 4.457 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -2696.2669 0 -2696.2669 -14653.212 3064.1297 63 0 -2696.4463 0 -2696.4463 2807.0485 3056.4638 Loop time of 0.0801771 on 1 procs for 6 steps with 324 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2696.26685789 -2696.446268 -2696.44628654 Force two-norm initial, final = 71.0668 0.569148 Force max component initial, final = 70.6656 0.211328 Final line search alpha, max atom move = 0.00179608 0.000379563 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079251 | 0.079251 | 0.079251 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006716 | | | 0.84 Nlocal: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 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: 57648 ave 57648 max 57648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57648 Ave neighs/atom = 177.926 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2696.4463 0 -2696.4463 2807.0485 Loop time of 9.53674e-07 on 1 procs for 0 steps with 324 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: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 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: 57730 ave 57730 max 57730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57730 Ave neighs/atom = 178.179 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) = 4.595 | 4.595 | 4.595 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 -2696.4463 -2696.4463 17.029873 67.966613 2.6406584 2807.0485 2807.0485 111.03467 8201.7832 108.32763 2.2297176 196.11478 Loop time of 9.53674e-07 on 1 procs for 0 steps with 324 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: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28865 ave 28865 max 28865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57730 ave 57730 max 57730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57730 Ave neighs/atom = 178.179 Neighbor list builds = 0 Dangerous builds = 0 324 -2696.446286535 eV 2.22971764707318 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01