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_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5239998 3.5239998 3.5239998 Created orthogonal box = (0.0000000 -57.690363 0.0000000) to (40.793247 57.690363 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0885443 5.5968262 4.9836883 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -57.690363 0.0000000) to (40.793247 57.690363 4.9836883) create_atoms CPU = 0.003 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0885443 5.5968262 4.9836883 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -57.690363 0.0000000) to (40.793247 57.690363 4.9836883) create_atoms CPU = 0.003 seconds 1080 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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 10 27 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 8 atoms, new total = 2144 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_306597220004_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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 10 27 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) = 8.559 | 8.559 | 8.559 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8077.1308 0 -8077.1308 136599.13 97 0 -9497.7515 0 -9497.7515 4405.5771 Loop time of 8.00161 on 1 procs for 97 steps with 2144 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 = -8077.13079758757 -9497.74285513894 -9497.7514516981 Force two-norm initial, final = 1634.1670 0.30077718 Force max component initial, final = 217.96413 0.030539055 Final line search alpha, max atom move = 1.0000000 0.030539055 Iterations, force evaluations = 97 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9068 | 7.9068 | 7.9068 | 0.0 | 98.82 Neigh | 0.029224 | 0.029224 | 0.029224 | 0.0 | 0.37 Comm | 0.038334 | 0.038334 | 0.038334 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0272 | | | 0.34 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13771.0 ave 13771 max 13771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268320.0 ave 268320 max 268320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268320 Ave neighs/atom = 125.14925 Neighbor list builds = 2 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.560 | 8.560 | 8.560 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -9497.7515 0 -9497.7515 4405.5771 23456.996 100 0 -9497.8722 0 -9497.8722 3.1045259 23512.809 Loop time of 0.257188 on 1 procs for 3 steps with 2144 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 = -9497.75145169811 -9497.869226938 -9497.87216595595 Force two-norm initial, final = 125.62089 1.7546521 Force max component initial, final = 106.98883 1.4547907 Final line search alpha, max atom move = 5.4048928e-05 7.8629879e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25323 | 0.25323 | 0.25323 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068765 | 0.00068765 | 0.00068765 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003271 | | | 1.27 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13768.0 ave 13768 max 13768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268880.0 ave 268880 max 268880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268880 Ave neighs/atom = 125.41045 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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 10 27 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) = 8.190 | 8.190 | 8.190 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9497.8722 0 -9497.8722 3.1045259 Loop time of 2.59e-06 on 1 procs for 0 steps with 2144 atoms 193.1% 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 | | 2.59e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13768.0 ave 13768 max 13768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268712.0 ave 268712 max 268712 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 = 268712 Ave neighs/atom = 125.33209 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) = 8.190 | 8.190 | 8.190 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 -9497.8722 -9497.8722 40.87095 115.46745 4.9823038 3.1045259 3.1045259 -46.954252 99.204799 -42.936969 2.3358992 984.72738 Loop time of 2.797e-06 on 1 procs for 0 steps with 2144 atoms 286.0% 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 | | 2.797e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13768.0 ave 13768 max 13768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268712.0 ave 268712 max 268712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537424.0 ave 537424 max 537424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537424 Ave neighs/atom = 250.66418 Neighbor list builds = 0 Dangerous builds = 0 2144 -9497.87216595595 eV 2.33589916302533 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08