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 = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -76.4136 0) to (38.2048 76.4136 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58047 5.58047 4.0497 Created 714 atoms create_atoms CPU = 0.000339031 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58047 5.58047 4.0497 Created 714 atoms create_atoms CPU = 0.000228882 secs 714 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 11 41 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1416 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 11 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4741.6322 0 -4741.6322 4561.9317 47 0 -4763.0219 0 -4763.0219 -1170.2153 Loop time of 0.330382 on 1 procs for 47 steps with 1416 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4741.6321635 -4763.01887606 -4763.02186776 Force two-norm initial, final = 26.7425 0.141816 Force max component initial, final = 8.09546 0.0316477 Final line search alpha, max atom move = 0.915126 0.0289616 Iterations, force evaluations = 47 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31352 | 0.31352 | 0.31352 | 0.0 | 94.90 Neigh | 0.0096729 | 0.0096729 | 0.0096729 | 0.0 | 2.93 Comm | 0.0043485 | 0.0043485 | 0.0043485 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002837 | | | 0.86 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8360 ave 8360 max 8360 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: 182176 ave 182176 max 182176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182176 Ave neighs/atom = 128.655 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -4763.0219 0 -4763.0219 -1170.2153 23645.062 49 0 -4763.0388 0 -4763.0388 248.86425 23606.657 Loop time of 0.0197568 on 1 procs for 2 steps with 1416 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4763.02186776 -4763.03856609 -4763.03876529 Force two-norm initial, final = 31.5862 0.904263 Force max component initial, final = 23.2752 0.735776 Final line search alpha, max atom move = 0.000884657 0.000650909 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018776 | 0.018776 | 0.018776 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007212 | | | 3.65 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8370 ave 8370 max 8370 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: 182804 ave 182804 max 182804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182804 Ave neighs/atom = 129.099 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 11 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.231 | 5.231 | 5.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4763.0388 0 -4763.0388 248.86425 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8370 ave 8370 max 8370 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: 183312 ave 183312 max 183312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183312 Ave neighs/atom = 129.458 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) = 5.231 | 5.231 | 5.231 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 -4763.0388 -4763.0388 38.181433 152.82714 4.0455891 248.86425 248.86425 49.906364 662.47561 34.210787 2.5790579 590.94926 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8370 ave 8370 max 8370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183312 ave 183312 max 183312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183312 Ave neighs/atom = 129.458 Neighbor list builds = 0 Dangerous builds = 0 1416 -4763.0387652883 eV 2.57905791464461 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00