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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -65.405580 0.0000000) to (23.124365 65.405580 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3066449 4.9549682 5.6928251 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -65.405580 0.0000000) to (23.124365 65.405580 5.6928251) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3066449 4.9549682 5.6928251 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -65.405580 0.0000000) to (23.124365 65.405580 5.6928251) create_atoms CPU = 0.001 seconds 530 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 6 32 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 0 atoms, new total = 1058 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/SM_113843830602_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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 6 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.348 | 7.348 | 7.348 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3389.2028 0 -3389.2028 25160.52 85 0 -3569.4931 0 -3569.4931 5099.6988 Loop time of 1.31093 on 1 procs for 85 steps with 1058 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 = -3389.20282588263 -3569.48995462501 -3569.49306993253 Force two-norm initial, final = 193.41254 0.14439077 Force max component initial, final = 50.118071 0.025797310 Final line search alpha, max atom move = 1.0000000 0.025797310 Iterations, force evaluations = 85 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2768 | 1.2768 | 1.2768 | 0.0 | 97.40 Neigh | 0.013978 | 0.013978 | 0.013978 | 0.0 | 1.07 Comm | 0.011266 | 0.011266 | 0.011266 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008891 | | | 0.68 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062.00 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73790.0 ave 73790 max 73790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73790 Ave neighs/atom = 69.744802 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.348 | 7.348 | 7.348 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -3569.4931 0 -3569.4931 5099.6988 17220.369 92 0 -3569.7613 0 -3569.7613 -162.35341 17336.295 Loop time of 0.0813123 on 1 procs for 7 steps with 1058 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 = -3569.49306993253 -3569.7593120032 -3569.76130201902 Force two-norm initial, final = 100.55252 3.1355984 Force max component initial, final = 81.834573 2.0639593 Final line search alpha, max atom move = 0.00020646311 0.00042613145 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078101 | 0.078101 | 0.078101 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054102 | 0.00054102 | 0.00054102 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00267 | | | 3.28 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062.00 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73800.0 ave 73800 max 73800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73800 Ave neighs/atom = 69.754253 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 6 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.980 | 6.980 | 6.980 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3569.7613 0 -3569.7613 -162.35341 Loop time of 2.091e-06 on 1 procs for 0 steps with 1058 atoms 143.5% 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 | | 2.091e-06 | | |100.00 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062.00 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73742.0 ave 73742 max 73742 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73742 Ave neighs/atom = 69.699433 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) = 6.980 | 6.980 | 6.980 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 -3569.7613 -3569.7613 23.127867 131.68918 5.6920753 -162.35341 -162.35341 -190.18633 -106.15315 -190.72076 2.6638884 570.14864 Loop time of 2.441e-06 on 1 procs for 0 steps with 1058 atoms 245.8% 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 | | 2.441e-06 | | |100.00 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062.00 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73742.0 ave 73742 max 73742 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147484.0 ave 147484 max 147484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147484 Ave neighs/atom = 139.39887 Neighbor list builds = 0 Dangerous builds = 0 1058 -3569.76130201902 eV 2.66388836208046 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01