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 -37.629545 0.0000000) to (26.605615 37.629545 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1344169 5.9409507 4.9836883 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.629545 0.0000000) to (26.605615 37.629545 4.9836883) create_atoms CPU = 0.004 seconds 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1344169 5.9409507 4.9836883 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.629545 0.0000000) to (26.605615 37.629545 4.9836883) create_atoms CPU = 0.003 seconds 458 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 = 7 18 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 16 atoms, new total = 900 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 = 7 18 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) = 7.697 | 7.697 | 7.697 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3949.8222 0 -3949.8222 9663.9998 50 0 -3975.8519 0 -3975.8519 -10960.162 Loop time of 3.08781 on 1 procs for 50 steps with 900 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3949.82218288612 -3975.84805714235 -3975.85185962862 Force two-norm initial, final = 63.048980 0.21484461 Force max component initial, final = 24.015082 0.048698222 Final line search alpha, max atom move = 1.0000000 0.048698222 Iterations, force evaluations = 50 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0509 | 3.0509 | 3.0509 | 0.0 | 98.80 Neigh | 0.010853 | 0.010853 | 0.010853 | 0.0 | 0.35 Comm | 0.014742 | 0.014742 | 0.014742 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01134 | | | 0.37 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416.00 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111698.0 ave 111698 max 111698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111698 Ave neighs/atom = 124.10889 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) = 7.697 | 7.697 | 7.697 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -3975.8519 0 -3975.8519 -10960.162 9978.9106 55 0 -3975.98 0 -3975.98 -4122.7317 9940.9257 Loop time of 0.272975 on 1 procs for 5 steps with 900 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3975.85185962862 -3975.97986437155 -3975.97998351481 Force two-norm initial, final = 75.328585 0.27298083 Force max component initial, final = 67.806619 0.052129120 Final line search alpha, max atom move = 0.00043816180 2.2840989e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26809 | 0.26809 | 0.26809 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011216 | 0.0011216 | 0.0011216 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003767 | | | 1.38 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7407.00 ave 7407 max 7407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111798.0 ave 111798 max 111798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111798 Ave neighs/atom = 124.22000 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 18 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) = 7.327 | 7.327 | 7.327 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3975.98 0 -3975.98 -4122.7317 Loop time of 6.184e-06 on 1 procs for 0 steps with 900 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 | | 6.184e-06 | | |100.00 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7425.00 ave 7425 max 7425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111904.0 ave 111904 max 111904 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 = 111904 Ave neighs/atom = 124.33778 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) = 7.327 | 7.327 | 7.327 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 -3975.98 -3975.98 26.506534 75.259091 4.9832758 -4122.7317 -4122.7317 4.5648491 -12371.016 -1.7442005 2.2933499 644.53614 Loop time of 6.676e-06 on 1 procs for 0 steps with 900 atoms 314.6% 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 | | 6.676e-06 | | |100.00 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7425.00 ave 7425 max 7425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111904.0 ave 111904 max 111904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223808.0 ave 223808 max 223808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223808 Ave neighs/atom = 248.67556 Neighbor list builds = 0 Dangerous builds = 0 900 -3975.97998351481 eV 2.29334986752807 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03