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 = 2.8667458 2.8667458 2.8667458 Created orthogonal box = (0.0000000 -42.426830 0.0000000) to (34.639021 42.426830 7.0220643) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2705642 4.0680512 4.6813762 Created 877 atoms using lattice units in orthogonal box = (0.0000000 -42.426830 0.0000000) to (34.639021 42.426830 7.0220643) create_atoms CPU = 0.004 seconds 877 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2705642 4.0680512 4.6813762 Created 877 atoms using lattice units in orthogonal box = (0.0000000 -42.426830 0.0000000) to (34.639021 42.426830 7.0220643) create_atoms CPU = 0.003 seconds 877 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 9 23 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 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1736 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_036303866285_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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 9 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 5.573 | 5.573 | 5.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7146.0101 0 -7146.0101 38695.073 161 0 -7381.7183 0 -7381.7183 -8784.0014 Loop time of 7.86979 on 1 procs for 161 steps with 1736 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7146.01014041311 -7381.71238860199 -7381.71833460339 Force two-norm initial, final = 264.46204 0.32571650 Force max component initial, final = 49.341135 0.064923647 Final line search alpha, max atom move = 1.0000000 0.064923647 Iterations, force evaluations = 161 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7187 | 7.7187 | 7.7187 | 0.0 | 98.08 Neigh | 0.037029 | 0.037029 | 0.037029 | 0.0 | 0.47 Comm | 0.059156 | 0.059156 | 0.059156 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05486 | | | 0.70 Nlocal: 1736.00 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7637.00 ave 7637 max 7637 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: 287498.0 ave 287498 max 287498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287498 Ave neighs/atom = 165.60945 Neighbor list builds = 1 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 9 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.573 | 5.573 | 5.573 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161 0 -7381.7183 0 -7381.7183 -8784.0014 20639.586 164 0 -7382.0304 0 -7382.0304 548.42542 20548.27 Loop time of 0.127585 on 1 procs for 3 steps with 1736 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7381.7183346033 -7382.02421743419 -7382.03035531971 Force two-norm initial, final = 199.93958 5.2251249 Force max component initial, final = 145.16254 4.6211511 Final line search alpha, max atom move = 4.1487218e-05 0.00019171870 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12403 | 0.12403 | 0.12403 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075324 | 0.00075324 | 0.00075324 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002802 | | | 2.20 Nlocal: 1736.00 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7631.00 ave 7631 max 7631 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: 288148.0 ave 288148 max 288148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288148 Ave neighs/atom = 165.98387 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 9 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 5.712 | 5.712 | 5.712 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7382.0304 0 -7382.0304 548.42542 Loop time of 6.124e-06 on 1 procs for 0 steps with 1736 atoms 179.6% 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 | | 6.124e-06 | | |100.00 Nlocal: 1736.00 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671.00 ave 7671 max 7671 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: 288270.0 ave 288270 max 288270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288270 Ave neighs/atom = 166.05415 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 9 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 5.712 | 5.712 | 5.712 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 -7382.0304 -7382.0304 34.555848 84.85366 7.007823 548.42542 548.42542 -184.97718 1470.6668 359.58667 2.3237226 1336.9756 Loop time of 6.325e-06 on 1 procs for 0 steps with 1736 atoms 316.2% 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 | | 6.325e-06 | | |100.00 Nlocal: 1736.00 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671.00 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144135.0 ave 144135 max 144135 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288270.0 ave 288270 max 288270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288270 Ave neighs/atom = 166.05415 Neighbor list builds = 0 Dangerous builds = 0 1736 -7382.03035531971 eV 2.32372258931426 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08