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 -51.310211 0.0000000) to (25.655106 51.310211 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3565274 4.3565274 3.5239998 Created 424 atoms using lattice units in orthogonal box = (0.0000000 -51.310211 0.0000000) to (25.655106 51.310211 3.5239998) create_atoms CPU = 0.003 seconds 424 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3565274 4.3565274 3.5239998 Created 426 atoms using lattice units in orthogonal box = (0.0000000 -51.310211 0.0000000) to (25.655106 51.310211 3.5239998) create_atoms CPU = 0.002 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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 6 24 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 bin: standard Deleted 2 atoms, new total = 848 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 = 6 24 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.692 | 7.692 | 7.692 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2979.1916 0 -2979.1916 179913.53 50 0 -3750.226 0 -3750.226 10354.633 Loop time of 2.92574 on 1 procs for 50 steps with 848 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 = -2979.19160762894 -3750.22275788598 -3750.22602221004 Force two-norm initial, final = 1255.0986 0.19578246 Force max component initial, final = 346.74299 0.037345787 Final line search alpha, max atom move = 1.0000000 0.037345787 Iterations, force evaluations = 50 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8818 | 2.8818 | 2.8818 | 0.0 | 98.50 Neigh | 0.013179 | 0.013179 | 0.013179 | 0.0 | 0.45 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01125 | | | 0.38 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10066.0 ave 10066 max 10066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105984.0 ave 105984 max 105984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105984 Ave neighs/atom = 124.98113 Neighbor list builds = 1 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.695 | 7.695 | 7.695 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -3750.226 0 -3750.226 10354.633 9277.7673 58 0 -3750.5402 0 -3750.5402 32.04643 9329.3227 Loop time of 0.379477 on 1 procs for 8 steps with 848 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 = -3750.22602221004 -3750.53996977386 -3750.54023187786 Force two-norm initial, final = 114.85213 1.0656961 Force max component initial, final = 99.646267 0.93944167 Final line search alpha, max atom move = 0.00026093655 0.00024513467 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37057 | 0.37057 | 0.37057 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023016 | 0.0023016 | 0.0023016 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006606 | | | 1.74 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10094.0 ave 10094 max 10094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105304.0 ave 105304 max 105304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105304 Ave neighs/atom = 124.17925 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 = 6 24 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 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) = 7.326 | 7.326 | 7.326 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3750.5402 0 -3750.5402 32.04643 Loop time of 6.495e-06 on 1 procs for 0 steps with 848 atoms 184.8% 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 | | 6.495e-06 | | |100.00 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10042.0 ave 10042 max 10042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105166.0 ave 105166 max 105166 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 = 105166 Ave neighs/atom = 124.01651 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) = 7.326 | 7.326 | 7.326 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 -3750.5402 -3750.5402 25.636777 103.32554 3.521916 32.04643 32.04643 161.22029 -2.8326057 -62.248392 2.2718343 352.57277 Loop time of 6.876e-06 on 1 procs for 0 steps with 848 atoms 261.8% 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 | | 6.876e-06 | | |100.00 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10042.0 ave 10042 max 10042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105166.0 ave 105166 max 105166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210332.0 ave 210332 max 210332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210332 Ave neighs/atom = 248.03302 Neighbor list builds = 0 Dangerous builds = 0 848 -3750.54023187786 eV 2.27183426545287 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04