LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6150007 3.6150007 3.6150007 Created orthogonal box = (0.0000000 -71.573362 0.0000000) to (43.829554 71.573362 8.8549071) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0687240 5.1123830 5.9032714 Created 2351 atoms using lattice units in orthogonal box = (0.0000000 -71.573362 0.0000000) to (43.829554 71.573362 8.8549071) create_atoms CPU = 0.003 seconds 2351 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0687240 5.1123830 5.9032714 Created 2357 atoms using lattice units in orthogonal box = (0.0000000 -71.573362 0.0000000) to (43.829554 71.573362 8.8549071) create_atoms CPU = 0.003 seconds 2357 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 14 45 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 6.428375000000001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 4703 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_642748370624_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 14 45 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 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) = 6.649 | 6.649 | 6.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15548.361 0 -15548.361 71219.184 69 0 -16490.825 0 -16490.825 5476.2112 Loop time of 2.20874 on 1 procs for 69 steps with 4703 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15548.3609256844 -16490.8139971468 -16490.8249260557 Force two-norm initial, final = 2582.2211 0.27708531 Force max component initial, final = 446.17292 0.069628567 Final line search alpha, max atom move = 0.89151492 0.062074907 Iterations, force evaluations = 69 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0815 | 2.0815 | 2.0815 | 0.0 | 94.24 Neigh | 0.08653 | 0.08653 | 0.08653 | 0.0 | 3.92 Comm | 0.016607 | 0.016607 | 0.016607 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02413 | | | 1.09 Nlocal: 4703.00 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11796.0 ave 11796 max 11796 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: 404230.0 ave 404230 max 404230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404230 Ave neighs/atom = 85.951520 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 14 45 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.40 | 10.40 | 10.40 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -16490.825 0 -16490.825 5476.2112 55556.193 74 0 -16491.386 0 -16491.386 -37.706657 55758.952 Loop time of 0.136276 on 1 procs for 5 steps with 4703 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 = -16490.8249260557 -16491.3783885445 -16491.3856715567 Force two-norm initial, final = 357.27841 6.8174626 Force max component initial, final = 296.77021 6.0913687 Final line search alpha, max atom move = 2.1855892e-05 0.00013313230 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13092 | 0.13092 | 0.13092 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071989 | 0.00071989 | 0.00071989 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004634 | | | 3.40 Nlocal: 4703.00 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11829.0 ave 11829 max 11829 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: 404152.0 ave 404152 max 404152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404152 Ave neighs/atom = 85.934935 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 14 45 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.916 | 9.916 | 9.916 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16491.386 0 -16491.386 -37.706657 Loop time of 1.825e-06 on 1 procs for 0 steps with 4703 atoms 164.4% 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 | | 1.825e-06 | | |100.00 Nlocal: 4703.00 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11829.0 ave 11829 max 11829 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: 403990.0 ave 403990 max 403990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403990 Ave neighs/atom = 85.900489 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 14 45 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.916 | 9.916 | 9.916 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 -16491.386 -16491.386 43.846442 143.71045 8.8489533 -37.706657 -37.706657 -175.09669 -22.324516 84.301237 2.1337518 1578.466 Loop time of 2.504e-06 on 1 procs for 0 steps with 4703 atoms 199.7% 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 | | 2.504e-06 | | |100.00 Nlocal: 4703.00 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11829.0 ave 11829 max 11829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201995.0 ave 201995 max 201995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403990.0 ave 403990 max 403990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403990 Ave neighs/atom = 85.900489 Neighbor list builds = 0 Dangerous builds = 0 4703 -16491.3856715567 eV 2.13375179312315 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02