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 = 3.61494 3.61494 3.61494 Created orthogonal box = (0 -56.9317 0) to (34.8612 56.9317 8.85476) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62278 5.50917 5.90317 Created 1491 atoms create_atoms CPU = 0.000700951 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62278 5.50917 5.90317 Created 1491 atoms create_atoms CPU = 0.000566006 secs 1491 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 9 28 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2952 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 9 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 7.049 | 7.049 | 7.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10381.421 0 -10381.421 1699.2007 23 0 -10427.16 0 -10427.16 -3099.0339 Loop time of 0.396673 on 1 procs for 23 steps with 2952 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10381.4210097 -10427.1507478 -10427.1597737 Force two-norm initial, final = 47.0969 0.277132 Force max component initial, final = 8.68051 0.047968 Final line search alpha, max atom move = 1 0.047968 Iterations, force evaluations = 23 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3802 | 0.3802 | 0.3802 | 0.0 | 95.85 Neigh | 0.011752 | 0.011752 | 0.011752 | 0.0 | 2.96 Comm | 0.0024316 | 0.0024316 | 0.0024316 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002294 | | | 0.58 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11671 ave 11671 max 11671 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: 590152 ave 590152 max 590152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590152 Ave neighs/atom = 199.916 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.43 | 7.43 | 7.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -10427.16 0 -10427.16 -3099.0339 35148.229 26 0 -10427.262 0 -10427.262 -410.24072 35080.227 Loop time of 0.0819411 on 1 procs for 3 steps with 2952 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10427.1597737 -10427.25759 -10427.262032 Force two-norm initial, final = 104.952 0.294461 Force max component initial, final = 99.0757 0.0663331 Final line search alpha, max atom move = 5.1416e-05 3.41058e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079964 | 0.079964 | 0.079964 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001552 | | | 1.89 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11671 ave 11671 max 11671 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: 590428 ave 590428 max 590428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590428 Ave neighs/atom = 200.009 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 9 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 7.568 | 7.568 | 7.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10427.262 0 -10427.262 -410.24072 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11671 ave 11671 max 11671 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: 590670 ave 590670 max 590670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590670 Ave neighs/atom = 200.091 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) = 7.568 | 7.568 | 7.568 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 -10427.262 -10427.262 34.867395 113.86346 8.8360567 -410.24072 -410.24072 -3.0300879 -1229.2178 1.5257704 2.3332246 936.0865 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11671 ave 11671 max 11671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 295335 ave 295335 max 295335 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590670 ave 590670 max 590670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590670 Ave neighs/atom = 200.091 Neighbor list builds = 0 Dangerous builds = 0 2952 -10427.2620319961 eV 2.33322456397001 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00