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 = 3.48714 3.48714 3.48714 Created orthogonal box = (0 -60.4026 0) to (24.6578 60.4026 8.54172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.91788 5.23459 5.69448 Created 1203 atoms create_atoms CPU = 0.000669956 secs 1203 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.91788 5.23459 5.69448 Created 1203 atoms create_atoms CPU = 0.000537872 secs 1203 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 7 32 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2384 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 7 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.488 | 6.488 | 6.488 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10536.751 0 -10536.751 7773.6024 33 0 -10589.416 0 -10589.416 -6871.8885 Loop time of 1.55841 on 1 procs for 33 steps with 2384 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10536.7507726 -10589.4070411 -10589.415862 Force two-norm initial, final = 59.6655 0.386705 Force max component initial, final = 8.96135 0.0665704 Final line search alpha, max atom move = 1 0.0665704 Iterations, force evaluations = 33 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5378 | 1.5378 | 1.5378 | 0.0 | 98.67 Neigh | 0.012633 | 0.012633 | 0.012633 | 0.0 | 0.81 Comm | 0.0037527 | 0.0037527 | 0.0037527 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00427 | | | 0.27 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9459 ave 9459 max 9459 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: 416482 ave 416482 max 416482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416482 Ave neighs/atom = 174.699 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.488 | 6.488 | 6.488 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -10589.416 0 -10589.416 -6871.8885 25444.038 36 0 -10589.592 0 -10589.592 -1290.1459 25362.592 Loop time of 0.16446 on 1 procs for 3 steps with 2384 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10589.415862 -10589.5916788 -10589.5922865 Force two-norm initial, final = 152.261 0.404187 Force max component initial, final = 119.553 0.0670232 Final line search alpha, max atom move = 0.000175013 1.17299e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1628 | 0.1628 | 0.1628 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001325 | | | 0.81 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9480 ave 9480 max 9480 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: 416468 ave 416468 max 416468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416468 Ave neighs/atom = 174.693 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 7 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.626 | 6.626 | 6.626 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10589.592 0 -10589.592 -1290.1459 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2384 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 | | 2.146e-06 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9480 ave 9480 max 9480 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: 416910 ave 416910 max 416910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416910 Ave neighs/atom = 174.878 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) = 6.626 | 6.626 | 6.626 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 -10589.592 -10589.592 24.62763 120.80519 8.5248238 -1290.1459 -1290.1459 -1.723218 -3868.7239 0.0092399063 2.3429623 880.81418 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9480 ave 9480 max 9480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208455 ave 208455 max 208455 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416910 ave 416910 max 416910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416910 Ave neighs/atom = 174.878 Neighbor list builds = 0 Dangerous builds = 0 2384 -10589.5922865168 eV 2.34296232105162 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01