LAMMPS (23 Jun 2022) 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 23 Jun 2022 # Lattice spacing in x,y,z = 4.1498893 4.1498893 4.1498893 Created orthogonal box = (0 -55.054504 0) to (33.71386 55.054504 10.165111) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1297928 6.2561936 6.7767409 Created 1045 atoms using lattice units in orthogonal box = (0 -55.054504 0) to (33.71386 55.054504 10.165111) create_atoms CPU = 0.001 seconds 1045 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1297928 6.2561936 6.7767409 Created 1069 atoms using lattice units in orthogonal box = (0 -55.054504 0) to (33.71386 55.054504 10.165111) create_atoms CPU = 0.001 seconds 1069 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 = 9 27 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 0 atoms, new total = 2114 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:187) 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 = 9 27 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) = 7.928 | 7.928 | 7.928 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7484.2385 0 -7484.2385 68286.794 147 0 -8154.778 0 -8154.778 4908.4614 Loop time of 1.68096 on 1 procs for 147 steps with 2114 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7484.23848490467 -8154.77056749516 -8154.77795358999 Force two-norm initial, final = 488.95192 0.25185802 Force max component initial, final = 83.910187 0.06353467 Final line search alpha, max atom move = 0.86704082 0.055087152 Iterations, force evaluations = 147 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6362 | 1.6362 | 1.6362 | 0.0 | 97.33 Neigh | 0.029628 | 0.029628 | 0.029628 | 0.0 | 1.76 Comm | 0.0072682 | 0.0072682 | 0.0072682 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007913 | | | 0.47 Nlocal: 2114 ave 2114 max 2114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7219 ave 7219 max 7219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141180 ave 141180 max 141180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141180 Ave neighs/atom = 66.783349 Neighbor list builds = 8 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Setting up cg style minimization ... Unit style : metal Current step : 147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.929 | 7.929 | 7.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147 0 -8154.778 0 -8154.778 4908.4614 37734.924 150 0 -8154.9426 0 -8154.9426 85.534284 37843.293 Loop time of 0.0401571 on 1 procs for 3 steps with 2114 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 = -8154.77795358999 -8154.93733818052 -8154.9426161012 Force two-norm initial, final = 200.91583 4.0880092 Force max component initial, final = 124.57481 3.4106525 Final line search alpha, max atom move = 5.2330565e-05 0.00017848137 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039323 | 0.039323 | 0.039323 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014834 | 0.00014834 | 0.00014834 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006858 | | | 1.71 Nlocal: 2114 ave 2114 max 2114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7219 ave 7219 max 7219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141205 ave 141205 max 141205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141205 Ave neighs/atom = 66.795175 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) 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 = 9 27 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) = 7.56 | 7.56 | 7.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8154.9426 0 -8154.9426 85.534284 Loop time of 5.21e-07 on 1 procs for 0 steps with 2114 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 2114 ave 2114 max 2114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141178 ave 141178 max 141178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141178 Ave neighs/atom = 66.782403 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.56 | 7.56 | 7.56 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 -8154.9426 -8154.9426 33.76427 110.31815 10.159787 85.534284 85.534284 92.932111 144.67151 18.999226 2.6757084 751.11889 Loop time of 7.12e-07 on 1 procs for 0 steps with 2114 atoms 280.9% 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 | | 7.12e-07 | | |100.00 Nlocal: 2114 ave 2114 max 2114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141178 ave 141178 max 141178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282356 ave 282356 max 282356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282356 Ave neighs/atom = 133.56481 Neighbor list builds = 0 Dangerous builds = 0 2114 -8154.9426161012 eV 2.67570837910983 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01