LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) 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 24 Dec 2020 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -58.615247 0.0000000) to (29.305611 58.615247 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9764245 4.9764245 4.0254352 Created 426 atoms create_atoms CPU = 0.001 seconds 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9764245 4.9764245 4.0254352 Created 426 atoms create_atoms CPU = 0.000 seconds 426 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 = 8 29 1 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/newton bin: standard Deleted 12 atoms, new total = 840 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) 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 = 8 29 1 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.233 | 7.233 | 7.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2826.1669 0 -2826.1669 1165.0589 20 0 -2832.3021 0 -2832.3021 -2117.2107 Loop time of 0.15232 on 1 procs for 20 steps with 840 atoms 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2826.16686570299 -2832.29957697277 -2832.30212246629 Force two-norm initial, final = 13.061505 0.11742357 Force max component initial, final = 3.5440581 0.024177939 Final line search alpha, max atom move = 0.98437835 0.023800240 Iterations, force evaluations = 20 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14981 | 0.14981 | 0.14981 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001554 | 0.001554 | 0.001554 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009524 | | | 0.63 Nlocal: 840.000 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6590.00 ave 6590 max 6590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58262.0 ave 58262 max 58262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58262 Ave neighs/atom = 69.359524 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.233 | 7.233 | 7.233 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -2832.3021 0 -2832.3021 -2117.2107 13829.428 22 0 -2832.3255 0 -2832.3255 -233.52702 13794.319 Loop time of 0.0121564 on 1 procs for 2 steps with 840 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 = -2832.3021224663 -2832.32352896885 -2832.32545410268 Force two-norm initial, final = 25.873136 1.4007352 Force max component initial, final = 19.827018 1.1115013 Final line search alpha, max atom move = 0.00015807629 0.00017570200 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011573 | 0.011573 | 0.011573 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001345 | 0.0001345 | 0.0001345 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004488 | | | 3.69 Nlocal: 840.000 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6600.00 ave 6600 max 6600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58356.0 ave 58356 max 58356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58356 Ave neighs/atom = 69.471429 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 = 8 29 1 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/newton 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) = 6.865 | 6.865 | 6.865 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2832.3255 0 -2832.3255 -233.52702 Loop time of 2.00002e-06 on 1 procs for 0 steps with 840 atoms 250.0% 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 | | 2e-06 | | |100.00 Nlocal: 840.000 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6610.00 ave 6610 max 6610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58364.0 ave 58364 max 58364 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 = 58364 Ave neighs/atom = 69.480952 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) = 6.865 | 6.865 | 6.865 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 -2832.3255 -2832.3255 29.273597 117.23049 4.0196069 -233.52702 -233.52702 128.95713 -731.83935 -97.698853 2.5834356 463.37303 Loop time of 2.80002e-06 on 1 procs for 0 steps with 840 atoms 0.0% 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 | | 2.8e-06 | | |100.00 Nlocal: 840.000 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6610.00 ave 6610 max 6610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58364.0 ave 58364 max 58364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116728.0 ave 116728 max 116728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116728 Ave neighs/atom = 138.96190 Neighbor list builds = 0 Dangerous builds = 0 840 -2832.32545410268 eV 2.583435626521 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00