LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -28.1724 0) to (2.81696 28.1724 2.81696) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.81696 2.81696 2.81696 Created 21 atoms create_atoms CPU = 0.000128031 secs 21 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.81696 2.81696 2.81696 Created 21 atoms create_atoms CPU = 1.81198e-05 secs 21 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 = 1 15 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 40 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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 = 1 15 1 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) = 4.395 | 4.395 | 4.395 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -148.02471 0 -148.02471 106137.06 48 0 -159.12086 0 -159.12086 6084.493 Loop time of 0.0207961 on 1 procs for 48 steps with 40 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -148.024714554 -159.120799263 -159.120863797 Force two-norm initial, final = 55.2407 0.0189138 Force max component initial, final = 22.3356 0.00514001 Final line search alpha, max atom move = 1 0.00514001 Iterations, force evaluations = 48 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019398 | 0.019398 | 0.019398 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002391 | | | 1.15 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2102 ave 2102 max 2102 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: 7284 ave 7284 max 7284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7284 Ave neighs/atom = 182.1 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.395 | 4.395 | 4.395 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -159.12086 0 -159.12086 6084.493 447.10898 157 0 -159.95994 0 -159.95994 -11723.13 454.27848 Loop time of 0.0419421 on 1 procs for 109 steps with 40 atoms 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -159.120863797 -159.959871704 -159.959944937 Force two-norm initial, final = 1.63826 0.244357 Force max component initial, final = 1.15835 0.211421 Final line search alpha, max atom move = 0.0639706 0.0135247 Iterations, force evaluations = 109 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036144 | 0.036144 | 0.036144 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 4.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003716 | | | 8.86 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2102 ave 2102 max 2102 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: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7088 Ave neighs/atom = 177.2 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 = 1 15 1 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) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -159.95994 0 -159.95994 -11723.13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 40 atoms 209.7% 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: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2102 ave 2102 max 2102 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: 6880 ave 6880 max 6880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6880 Ave neighs/atom = 172 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) = 4.533 | 4.533 | 4.533 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 -159.95994 -159.95994 3.000672 56.344744 2.6868921 -11723.13 -11723.13 -323.98146 -35556.63 711.22296 2.4337741 0.09830561 Loop time of 1.19209e-06 on 1 procs for 0 steps with 40 atoms 167.8% 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: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2102 ave 2102 max 2102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6880 ave 6880 max 6880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6880 Ave neighs/atom = 172 Neighbor list builds = 0 Dangerous builds = 0 40 -159.959944936648 eV 2.43377414349111 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00