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 = 4.0445274 4.0445274 4.0445274 Created orthogonal box = (0.0000000 -41.250292 0.0000000) to (35.720298 41.250292 7.0053269) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4113356 6.3455766 7.0053269 Created 630 atoms using lattice units in orthogonal box = (0.0000000 -41.250292 0.0000000) to (35.720298 41.250292 7.0053269) create_atoms CPU = 0.001 seconds 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4113356 6.3455766 7.0053269 Created 629 atoms using lattice units in orthogonal box = (0.0000000 -41.250292 0.0000000) to (35.720298 41.250292 7.0053269) create_atoms CPU = 0.001 seconds 629 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 17 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 1228 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_722733117926_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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.883 | 5.883 | 5.883 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4034.0883 0 -4034.0883 -1261.4878 105 0 -4051.589 0 -4051.589 -5545.3743 Loop time of 3.55913 on 1 procs for 105 steps with 1228 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4034.08825922385 -4051.58575442432 -4051.58901897797 Force two-norm initial, final = 21.327080 0.13702423 Force max component initial, final = 6.3499332 0.061790916 Final line search alpha, max atom move = 1.0000000 0.061790916 Iterations, force evaluations = 105 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4577 | 3.4577 | 3.4577 | 0.0 | 97.15 Neigh | 0.070169 | 0.070169 | 0.070169 | 0.0 | 1.97 Comm | 0.017889 | 0.017889 | 0.017889 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01334 | | | 0.37 Nlocal: 1228.00 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8256.00 ave 8256 max 8256 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: 300292.0 ave 300292 max 300292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300292 Ave neighs/atom = 244.53746 Neighbor list builds = 4 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.883 | 5.883 | 5.883 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -4051.589 0 -4051.589 -5545.3743 20644.317 110 0 -4051.8067 0 -4051.8067 -557.09646 20528.508 Loop time of 0.152446 on 1 procs for 5 steps with 1228 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 = -4051.58901897798 -4051.80564016088 -4051.80673037894 Force two-norm initial, final = 104.25537 0.21414651 Force max component initial, final = 82.996596 0.064106463 Final line search alpha, max atom move = 0.00021788731 1.3967984e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14915 | 0.14915 | 0.14915 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055518 | 0.00055518 | 0.00055518 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002741 | | | 1.80 Nlocal: 1228.00 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8256.00 ave 8256 max 8256 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: 300348.0 ave 300348 max 300348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300348 Ave neighs/atom = 244.58306 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.021 | 6.021 | 6.021 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4051.8067 0 -4051.8067 -557.09646 Loop time of 2.313e-06 on 1 procs for 0 steps with 1228 atoms 172.9% 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 | | 2.313e-06 | | |100.00 Nlocal: 1228.00 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8256.00 ave 8256 max 8256 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: 300690.0 ave 300690 max 300690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300690 Ave neighs/atom = 244.86156 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.021 | 6.021 | 6.021 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 -4051.8067 -4051.8067 35.65739 82.500585 6.978319 -557.09646 -557.09646 -4.1071 -1665.9666 -1.2156518 2.5882422 1136.6043 Loop time of 2.628e-06 on 1 procs for 0 steps with 1228 atoms 266.4% 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 | | 2.628e-06 | | |100.00 Nlocal: 1228.00 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8256.00 ave 8256 max 8256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150345.0 ave 150345 max 150345 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 300690.0 ave 300690 max 300690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300690 Ave neighs/atom = 244.86156 Neighbor list builds = 0 Dangerous builds = 0 1228 -4051.80673037894 eV 2.58824223343517 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04