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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -57.1491 0) to (28.5727 57.1491 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.15246 5.15246 3.65836 Created 490 atoms create_atoms CPU = 0.000194073 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.15246 5.15246 3.65836 Created 490 atoms create_atoms CPU = 0.000105858 secs 490 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 32 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 976 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3860.3774 0 -3860.3774 12873.872 276 0 -3909.0496 0 -3909.0496 -7246.5504 Loop time of 1.67383 on 1 procs for 276 steps with 976 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 = -3860.37739787 -3909.04576556 -3909.04955912 Force two-norm initial, final = 37.4987 0.183668 Force max component initial, final = 9.83794 0.0228631 Final line search alpha, max atom move = 1 0.0228631 Iterations, force evaluations = 276 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6233 | 1.6233 | 1.6233 | 0.0 | 96.98 Neigh | 0.015388 | 0.015388 | 0.015388 | 0.0 | 0.92 Comm | 0.022791 | 0.022791 | 0.022791 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01234 | | | 0.74 Nlocal: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7344 ave 7344 max 7344 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: 135554 ave 135554 max 135554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135554 Ave neighs/atom = 138.887 Neighbor list builds = 4 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 : 276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276 0 -3909.0496 0 -3909.0496 -7246.5504 11947.545 325 0 -3923.7105 0 -3923.7105 -16936.463 12058.922 Loop time of 0.178686 on 1 procs for 49 steps with 976 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3909.04955912 -3923.70882486 -3923.71046617 Force two-norm initial, final = 474.211 2.83835 Force max component initial, final = 396.513 1.7445 Final line search alpha, max atom move = 0.000283946 0.000495343 Iterations, force evaluations = 49 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16505 | 0.16505 | 0.16505 | 0.0 | 92.37 Neigh | 0.003731 | 0.003731 | 0.003731 | 0.0 | 2.09 Comm | 0.0022001 | 0.0022001 | 0.0022001 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007706 | | | 4.31 Nlocal: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7464 ave 7464 max 7464 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: 136074 ave 136074 max 136074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136074 Ave neighs/atom = 139.42 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.145 | 5.145 | 5.145 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3923.7105 0 -3923.7105 -16936.463 Loop time of 1.19209e-06 on 1 procs for 0 steps with 976 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: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7464 ave 7464 max 7464 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: 136118 ave 136118 max 136118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136118 Ave neighs/atom = 139.465 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) = 5.145 | 5.145 | 5.145 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 -3923.7105 -3923.7105 27.591419 114.29829 3.8237961 -16936.463 -16936.463 -223.81756 -50556.522 -29.049913 2.3100131 306.63863 Loop time of 9.53674e-07 on 1 procs for 0 steps with 976 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: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7464 ave 7464 max 7464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68059 ave 68059 max 68059 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136118 ave 136118 max 136118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136118 Ave neighs/atom = 139.465 Neighbor list builds = 0 Dangerous builds = 0 976 -3923.71046617056 eV 2.31001307102769 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01