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 -48.639519 0.0000000) to (59.571001 48.639519 9.8602623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7122878 5.9966530 6.5735082 Created 1747 atoms using lattice units in orthogonal box = (0.0000000 -48.639519 0.0000000) to (59.571001 48.639519 9.8602623) create_atoms CPU = 0.003 seconds 1747 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7122878 5.9966530 6.5735082 Created 1753 atoms using lattice units in orthogonal box = (0.0000000 -48.639519 0.0000000) to (59.571001 48.639519 9.8602623) create_atoms CPU = 0.002 seconds 1753 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 = 15 24 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 7 atoms, new total = 3493 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 = 15 24 3 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) = 8.674 | 8.674 | 8.674 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10991.493 0 -10991.493 28164.088 92 0 -11782.138 0 -11782.138 2114.3132 Loop time of 4.01725 on 1 procs for 92 steps with 3493 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 = -10991.4925015413 -11782.1285007607 -11782.1383481828 Force two-norm initial, final = 504.76189 0.27918005 Force max component initial, final = 66.213743 0.055091335 Final line search alpha, max atom move = 1.0000000 0.055091335 Iterations, force evaluations = 92 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9148 | 3.9148 | 3.9148 | 0.0 | 97.45 Neigh | 0.055461 | 0.055461 | 0.055461 | 0.0 | 1.38 Comm | 0.018315 | 0.018315 | 0.018315 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02864 | | | 0.71 Nlocal: 3493.00 ave 3493 max 3493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10392.0 ave 10392 max 10392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242903.0 ave 242903 max 242903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242903 Ave neighs/atom = 69.539937 Neighbor list builds = 4 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.677 | 8.677 | 8.677 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -11782.138 0 -11782.138 2114.3132 57140.315 98 0 -11782.571 0 -11782.571 24.511063 57296.951 Loop time of 0.197817 on 1 procs for 6 steps with 3493 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 = -11782.1383481828 -11782.5708390627 -11782.5711827832 Force two-norm initial, final = 181.43510 1.5788593 Force max component initial, final = 174.04658 1.0187754 Final line search alpha, max atom move = 0.00035956346 0.00036631442 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19331 | 0.19331 | 0.19331 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061704 | 0.00061704 | 0.00061704 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00389 | | | 1.97 Nlocal: 3493.00 ave 3493 max 3493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10387.0 ave 10387 max 10387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 243021.0 ave 243021 max 243021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243021 Ave neighs/atom = 69.573719 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 = 15 24 3 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) = 8.308 | 8.308 | 8.308 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11782.571 0 -11782.571 24.511063 Loop time of 2.249e-06 on 1 procs for 0 steps with 3493 atoms 177.9% 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 | | 2.249e-06 | | |100.00 Nlocal: 3493.00 ave 3493 max 3493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10366.0 ave 10366 max 10366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242893.0 ave 242893 max 242893 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 = 242893 Ave neighs/atom = 69.537074 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) = 8.308 | 8.308 | 8.308 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 -11782.571 -11782.571 59.550091 97.776897 9.8404017 24.511063 24.511063 21.044026 28.633491 23.855672 2.5365637 1980.2465 Loop time of 2.471e-06 on 1 procs for 0 steps with 3493 atoms 202.3% 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 | | 2.471e-06 | | |100.00 Nlocal: 3493.00 ave 3493 max 3493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10366.0 ave 10366 max 10366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242893.0 ave 242893 max 242893 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 485786.0 ave 485786 max 485786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485786 Ave neighs/atom = 139.07415 Neighbor list builds = 0 Dangerous builds = 0 3493 -11782.5711827832 eV 2.53656369809909 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04