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 = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -81.2103 0) to (46.8845 81.2103 7.01515) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29791 6.46418 7.01515 Created 1609 atoms create_atoms CPU = 0.000702143 secs 1609 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29791 6.46418 7.01515 Created 1609 atoms create_atoms CPU = 0.000612974 secs 1609 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 12 39 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 3191 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 6.664 | 6.664 | 6.664 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11391.066 0 -11391.066 -573.91967 24 0 -11411.653 0 -11411.653 -1542.9446 Loop time of 0.351467 on 1 procs for 24 steps with 3191 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11391.0663055 -11411.6418315 -11411.6528554 Force two-norm initial, final = 16.0931 0.204536 Force max component initial, final = 3.28251 0.0368494 Final line search alpha, max atom move = 1 0.0368494 Iterations, force evaluations = 24 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33575 | 0.33575 | 0.33575 | 0.0 | 95.53 Neigh | 0.0097959 | 0.0097959 | 0.0097959 | 0.0 | 2.79 Comm | 0.0033109 | 0.0033109 | 0.0033109 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002606 | | | 0.74 Nlocal: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12748 ave 12748 max 12748 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: 445928 ave 445928 max 445928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445928 Ave neighs/atom = 139.746 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -11411.653 0 -11411.653 -1542.9446 53420.383 26 0 -11411.749 0 -11411.749 68.220887 53306.889 Loop time of 0.0479131 on 1 procs for 2 steps with 3191 atoms 104.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11411.6528554 -11411.742398 -11411.749001 Force two-norm initial, final = 81.5671 8.42013 Force max component initial, final = 68.3432 8.38445 Final line search alpha, max atom move = 5.46018e-05 0.000457806 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046547 | 0.046547 | 0.046547 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001054 | | | 2.20 Nlocal: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12745 ave 12745 max 12745 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: 446122 ave 446122 max 446122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446122 Ave neighs/atom = 139.806 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 12 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 6.802 | 6.802 | 6.802 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11411.749 0 -11411.749 68.220887 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3191 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: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12745 ave 12745 max 12745 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: 446168 ave 446168 max 446168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446168 Ave neighs/atom = 139.821 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) = 6.802 | 6.802 | 6.802 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 -11411.749 -11411.749 46.852349 162.4206 7.0050438 68.220887 68.220887 251.82804 -24.813221 -22.352161 2.5910567 1499.243 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3191 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: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12745 ave 12745 max 12745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223084 ave 223084 max 223084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446168 ave 446168 max 446168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446168 Ave neighs/atom = 139.821 Neighbor list builds = 0 Dangerous builds = 0 3191 -11411.7490009879 eV 2.59105666486469 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00