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 = 3.51623 3.51623 3.51623 Created orthogonal box = (0 -51.2006 0) to (25.5986 51.2006 3.51623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.34693 4.34693 3.51623 Created 426 atoms create_atoms CPU = 0.000178099 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.34693 4.34693 3.51623 Created 426 atoms create_atoms CPU = 8.51154e-05 secs 426 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 6 24 1 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 8.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 840 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 5.41 | 5.41 | 5.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4068.4342 0 -4068.4342 4632.3883 21 0 -4078.9922 0 -4078.9922 -7269.4547 Loop time of 0.216036 on 1 procs for 21 steps with 840 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4068.43419122 -4078.98945174 -4078.99222577 Force two-norm initial, final = 33.1107 0.173125 Force max component initial, final = 11.5242 0.0201822 Final line search alpha, max atom move = 1 0.0201822 Iterations, force evaluations = 21 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21293 | 0.21293 | 0.21293 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021081 | 0.0021081 | 0.0021081 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009985 | | | 0.46 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9168 ave 9168 max 9168 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: 207696 ave 207696 max 207696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207696 Ave neighs/atom = 247.257 Neighbor list builds = 0 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.411 | 5.411 | 5.411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -4078.9922 0 -4078.9922 -7269.4547 9217.1901 24 0 -4079.0426 0 -4079.0426 -2015.5522 9189.6902 Loop time of 0.041471 on 1 procs for 3 steps with 840 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4078.99222577 -4079.04241159 -4079.04255891 Force two-norm initial, final = 47.4564 0.201233 Force max component initial, final = 33.5901 0.0624085 Final line search alpha, max atom move = 0.00114919 7.17191e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040167 | 0.040167 | 0.040167 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000973 | | | 2.35 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9204 ave 9204 max 9204 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: 209788 ave 209788 max 209788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209788 Ave neighs/atom = 249.748 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 5.549 | 5.549 | 5.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4079.0426 0 -4079.0426 -2015.5522 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9204 ave 9204 max 9204 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: 210176 ave 210176 max 210176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210176 Ave neighs/atom = 250.21 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) = 5.549 | 5.549 | 5.549 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 -4079.0426 -4079.0426 25.56539 102.40128 3.5102907 -2015.5522 -2015.5522 -10.866503 -6033.3439 -2.4461624 2.2547653 339.72588 Loop time of 1.90735e-06 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9204 ave 9204 max 9204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105088 ave 105088 max 105088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210176 ave 210176 max 210176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210176 Ave neighs/atom = 250.21 Neighbor list builds = 0 Dangerous builds = 0 840 -4079.04255890658 eV 2.25476532287052 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00