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 = 3.52 3.52 3.52 Created orthogonal box = (0 -39.8278 0) to (17.2444 39.8278 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 396 atoms create_atoms CPU = 0.00027585 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 396 atoms create_atoms CPU = 0.000154018 secs 396 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 24 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 764 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.97 | 4.97 | 4.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3259.3068 0 -3259.3068 62340.87 128 0 -3385.714 0 -3385.714 -694.19337 Loop time of 0.478638 on 1 procs for 128 steps with 764 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3259.30682149 -3385.71061109 -3385.71397587 Force two-norm initial, final = 139.953 0.217012 Force max component initial, final = 24.6657 0.033903 Final line search alpha, max atom move = 1 0.033903 Iterations, force evaluations = 128 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45759 | 0.45759 | 0.45759 | 0.0 | 95.60 Neigh | 0.0086868 | 0.0086868 | 0.0086868 | 0.0 | 1.81 Comm | 0.0071678 | 0.0071678 | 0.0071678 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005197 | | | 1.09 Nlocal: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4594 ave 4594 max 4594 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: 100628 ave 100628 max 100628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100628 Ave neighs/atom = 131.712 Neighbor list builds = 3 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 : 128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.97 | 4.97 | 4.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128 0 -3385.714 0 -3385.714 -694.19337 8374.6669 132 0 -3385.811 0 -3385.811 -1724.5786 8379.1869 Loop time of 0.013253 on 1 procs for 4 steps with 764 atoms 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3385.71397587 -3385.81091466 -3385.81099387 Force two-norm initial, final = 50.45 0.537055 Force max component initial, final = 43.3454 0.461523 Final line search alpha, max atom move = 0.00064283 0.000296681 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012463 | 0.012463 | 0.012463 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006189 | | | 4.67 Nlocal: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4596 ave 4596 max 4596 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: 100338 ave 100338 max 100338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100338 Ave neighs/atom = 131.332 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3385.811 0 -3385.811 -1724.5786 Loop time of 9.53674e-07 on 1 procs for 0 steps with 764 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: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4591 ave 4591 max 4591 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: 100286 ave 100286 max 100286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100286 Ave neighs/atom = 131.264 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) = 5.107 | 5.107 | 5.107 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 -3385.811 -3385.811 17.202267 79.655544 6.1150525 -1724.5786 -1724.5786 11.889412 -5274.1365 88.511308 2.3628351 425.45941 Loop time of 1.90735e-06 on 1 procs for 0 steps with 764 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 | | 1.907e-06 | | |100.00 Nlocal: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4591 ave 4591 max 4591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50143 ave 50143 max 50143 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100286 ave 100286 max 100286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100286 Ave neighs/atom = 131.264 Neighbor list builds = 0 Dangerous builds = 0 764 -3385.81099386881 eV 2.36283512705727 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00