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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -51.4681 0) to (25.7322 51.4681 3.63909) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.11716 4.11716 3.63909 Created 401 atoms create_atoms CPU = 0.000356197 secs 401 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.11716 4.11716 3.63909 Created 401 atoms create_atoms CPU = 0.000228167 secs 401 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 22 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 795 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.416 | 5.416 | 5.416 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2589.0587 0 -2589.0587 4061.8231 23 0 -2600.2167 0 -2600.2167 -2973.1993 Loop time of 0.353599 on 1 procs for 23 steps with 795 atoms 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.05867039 -2600.21489241 -2600.21674997 Force two-norm initial, final = 21.4734 0.10955 Force max component initial, final = 6.64361 0.0111734 Final line search alpha, max atom move = 1 0.0111734 Iterations, force evaluations = 23 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3504 | 0.3504 | 0.3504 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022559 | 0.0022559 | 0.0022559 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009389 | | | 0.27 Nlocal: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9912 ave 9912 max 9912 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: 251754 ave 251754 max 251754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251754 Ave neighs/atom = 316.672 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.416 | 5.416 | 5.416 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -2600.2167 0 -2600.2167 -2973.1993 9639.1373 27 0 -2600.248 0 -2600.248 -402.42488 9622.5313 Loop time of 0.0338249 on 1 procs for 4 steps with 795 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.21674997 -2600.24574755 -2600.2479739 Force two-norm initial, final = 24.0023 1.55237 Force max component initial, final = 22.7772 1.41161 Final line search alpha, max atom move = 0.000137831 0.000194564 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032747 | 0.032747 | 0.032747 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007737 | | | 2.29 Nlocal: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9912 ave 9912 max 9912 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: 252300 ave 252300 max 252300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252300 Ave neighs/atom = 317.358 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.554 | 5.554 | 5.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2600.248 0 -2600.248 -402.42488 Loop time of 9.53674e-07 on 1 procs for 0 steps with 795 atoms 314.6% 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: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9912 ave 9912 max 9912 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: 252276 ave 252276 max 252276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252276 Ave neighs/atom = 317.328 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) = 5.554 | 5.554 | 5.554 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 -2600.248 -2600.248 25.770034 102.93621 3.6274894 -402.42488 -402.42488 235.38175 -1547.8528 105.19642 2.2210071 220.43104 Loop time of 2.14577e-06 on 1 procs for 0 steps with 795 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9912 ave 9912 max 9912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126138 ave 126138 max 126138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 252276 ave 252276 max 252276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252276 Ave neighs/atom = 317.328 Neighbor list builds = 0 Dangerous builds = 0 795 -2600.24797389868 eV 2.22100714278939 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00