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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -42.6585 0) to (34.8276 42.6585 8.6176) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97537 4.93289 5.74507 Created 1184 atoms create_atoms CPU = 0.000472069 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97537 4.93289 5.74507 Created 1184 atoms create_atoms CPU = 0.000339031 secs 1184 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 ghost atom cutoff = 8 binsize = 4, bins = 9 22 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 ghost atom cutoff = 8 binsize = 4, bins = 9 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.512 | 6.512 | 6.512 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10046.152 0 -10046.152 10941.456 42 0 -10120.913 0 -10120.913 -11444.482 Loop time of 0.694322 on 1 procs for 42 steps with 2320 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10046.1520646 -10120.9050893 -10120.9132906 Force two-norm initial, final = 137.084 0.263799 Force max component initial, final = 19.4527 0.0252576 Final line search alpha, max atom move = 1 0.0252576 Iterations, force evaluations = 42 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67283 | 0.67283 | 0.67283 | 0.0 | 96.90 Neigh | 0.012708 | 0.012708 | 0.012708 | 0.0 | 1.83 Comm | 0.0045326 | 0.0045326 | 0.0045326 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00425 | | | 0.61 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9329 ave 9329 max 9329 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: 458528 ave 458528 max 458528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458528 Ave neighs/atom = 197.641 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.512 | 6.512 | 6.512 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -10120.913 0 -10120.913 -11444.482 25606.223 46 0 -10121.335 0 -10121.335 -2668.9144 25475.501 Loop time of 0.0482461 on 1 procs for 4 steps with 2320 atoms 103.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10120.9132906 -10121.3337154 -10121.3349057 Force two-norm initial, final = 230.167 0.327647 Force max component initial, final = 171.284 0.0411058 Final line search alpha, max atom move = 0.000152579 6.27186e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046858 | 0.046858 | 0.046858 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001088 | | | 2.25 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9066 ave 9066 max 9066 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: 458752 ave 458752 max 458752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458752 Ave neighs/atom = 197.738 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 ghost atom cutoff = 8 binsize = 4, bins = 9 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.648 | 6.648 | 6.648 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10121.335 0 -10121.335 -2668.9144 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9140 ave 9140 max 9140 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: 458928 ave 458928 max 458928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458928 Ave neighs/atom = 197.814 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) = 6.648 | 6.648 | 6.648 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 -10121.335 -10121.335 34.722176 85.31694 8.5996451 -2668.9144 -2668.9144 -0.3689937 -8005.2737 -1.1004268 2.2111695 1356.7771 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9140 ave 9140 max 9140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229464 ave 229464 max 229464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 458928 ave 458928 max 458928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458928 Ave neighs/atom = 197.814 Neighbor list builds = 0 Dangerous builds = 0 2320 -10121.3349056703 eV 2.21116954467091 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00