LAMMPS (24 Dec 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 = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0.0000000 -65.178267 0.0000000) to (32.587113 65.178267 4.0419339) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5147422 5.5147422 4.0419339 Created 522 atoms create_atoms CPU = 0.001 seconds 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5147422 5.5147422 4.0419339 Created 522 atoms create_atoms CPU = 0.000 seconds 522 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 44 2 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1028 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.584 | 4.584 | 4.584 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3449.697 0 -3449.697 -1937.8099 24 0 -3454.8321 0 -3454.8321 -4791.2387 Loop time of 0.42737 on 1 procs for 24 steps with 1028 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 = -3449.69704554527 -3454.83212540526 -3454.83212549534 Force two-norm initial, final = 8.0953746 0.57408528 Force max component initial, final = 2.6692069 0.11370697 Final line search alpha, max atom move = 0.0024814822 0.00028216183 Iterations, force evaluations = 24 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42448 | 0.42448 | 0.42448 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00138 | | | 0.32 Nlocal: 1028.00 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4323.00 ave 4323 max 4323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54948.0 ave 54948 max 54948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54948 Ave neighs/atom = 53.451362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -3454.8321 0 -3454.8321 -4791.2387 17169.905 32 0 -3455.0493 0 -3455.0493 -185.51684 17066.425 Loop time of 0.0563955 on 1 procs for 8 steps with 1028 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 = -3454.83212549534 -3455.04893965844 -3455.04929690455 Force two-norm initial, final = 76.454083 1.5045393 Force max component initial, final = 65.843537 1.3972371 Final line search alpha, max atom move = 0.00031696125 0.00044287003 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055324 | 0.055324 | 0.055324 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002226 | 0.0002226 | 0.0002226 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008491 | | | 1.51 Nlocal: 1028.00 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335.00 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55180.0 ave 55180 max 55180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55180 Ave neighs/atom = 53.677043 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.722 | 4.722 | 4.722 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3455.0493 0 -3455.0493 -185.51684 Loop time of 1.90001e-06 on 1 procs for 0 steps with 1028 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 1028.00 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335.00 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55204.0 ave 55204 max 55204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55204 Ave neighs/atom = 53.700389 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) = 4.722 | 4.722 | 4.722 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 -3455.0493 -3455.0493 32.618558 130.35653 4.0137007 -185.51684 -185.51684 -1.7087134 -424.58702 -130.25479 2.5601121 388.96574 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1028 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 1028.00 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335.00 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27602.0 ave 27602 max 27602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55204.0 ave 55204 max 55204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55204 Ave neighs/atom = 53.700389 Neighbor list builds = 0 Dangerous builds = 0 1028 -3455.04929690455 eV 2.56011206184984 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00