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 -77.011110 0.0000000) to (44.462385 77.011110 6.9722583) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5600240 5.8915603 6.9722583 Created 1464 atoms using lattice units in orthogonal box = (0.0000000 -77.011110 0.0000000) to (44.462385 77.011110 6.9722583) create_atoms CPU = 0.009 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5600240 5.8915603 6.9722583 Created 1466 atoms using lattice units in orthogonal box = (0.0000000 -77.011110 0.0000000) to (44.462385 77.011110 6.9722583) create_atoms CPU = 0.009 seconds 1466 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 = 11 38 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 2 atoms, new total = 2928 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 = 11 38 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) = 8.741 | 8.741 | 8.741 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9629.3965 0 -9629.3965 13119.005 141 0 -9879.7945 0 -9879.7945 3630.4918 Loop time of 12.7347 on 1 procs for 141 steps with 2928 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9629.39650307097 -9879.78713056707 -9879.79449155445 Force two-norm initial, final = 234.56194 0.22490963 Force max component initial, final = 50.337566 0.038251369 Final line search alpha, max atom move = 1.0000000 0.038251369 Iterations, force evaluations = 141 259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.453 | 12.453 | 12.453 | 0.0 | 97.79 Neigh | 0.1258 | 0.1258 | 0.1258 | 0.0 | 0.99 Comm | 0.078676 | 0.078676 | 0.078676 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07705 | | | 0.61 Nlocal: 2928.00 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11839.0 ave 11839 max 11839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204252.0 ave 204252 max 204252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204252 Ave neighs/atom = 69.758197 Neighbor list builds = 5 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 : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.741 | 8.741 | 8.741 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141 0 -9879.7945 0 -9879.7945 3630.4918 47747.386 146 0 -9880.2062 0 -9880.2062 127.83098 47962.827 Loop time of 0.337347 on 1 procs for 5 steps with 2928 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9879.79449155446 -9880.19858886612 -9880.20621826613 Force two-norm initial, final = 205.74307 6.8265014 Force max component initial, final = 177.22812 4.9221149 Final line search alpha, max atom move = 7.7705383e-05 0.00038247482 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32843 | 0.32843 | 0.32843 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017946 | 0.0017946 | 0.0017946 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007127 | | | 2.11 Nlocal: 2928.00 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11830.0 ave 11830 max 11830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204224.0 ave 204224 max 204224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204224 Ave neighs/atom = 69.748634 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 = 11 38 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) = 8.373 | 8.373 | 8.373 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9880.2062 0 -9880.2062 127.83098 Loop time of 6.645e-06 on 1 procs for 0 steps with 2928 atoms 195.6% 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 | | 6.645e-06 | | |100.00 Nlocal: 2928.00 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11830.0 ave 11830 max 11830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204108.0 ave 204108 max 204108 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 = 204108 Ave neighs/atom = 69.709016 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) = 8.373 | 8.373 | 8.373 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 -9880.2062 -9880.2062 44.467672 154.72421 6.9711129 127.83098 127.83098 86.337768 165.1704 131.98478 2.594492 1265.3072 Loop time of 6.826e-06 on 1 procs for 0 steps with 2928 atoms 278.3% 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 | | 6.826e-06 | | |100.00 Nlocal: 2928.00 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11830.0 ave 11830 max 11830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204108.0 ave 204108 max 204108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 408216.0 ave 408216 max 408216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408216 Ave neighs/atom = 139.41803 Neighbor list builds = 0 Dangerous builds = 0 2928 -9880.20621826613 eV 2.59449203085555 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13