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 -37.626021 0.0000000) to (21.723394 37.626021 6.1037466) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7166825 5.2808451 6.1037466 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -37.626021 0.0000000) to (21.723394 37.626021 6.1037466) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7166825 5.2808451 6.1037466 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.626021 0.0000000) to (21.723394 37.626021 6.1037466) create_atoms CPU = 0.001 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 = 5 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 2 atoms, new total = 912 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 = 5 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) = 7.729 | 7.729 | 7.729 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3258.5102 0 -3258.5102 205171.83 117 0 -4028.6879 0 -4028.6879 10357.489 Loop time of 7.05735 on 1 procs for 117 steps with 912 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3258.51017260724 -4028.68387702916 -4028.68786316398 Force two-norm initial, final = 1150.5199 0.22200103 Force max component initial, final = 283.15572 0.031904023 Final line search alpha, max atom move = 1.0000000 0.031904023 Iterations, force evaluations = 117 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9459 | 6.9459 | 6.9459 | 0.0 | 98.42 Neigh | 0.058119 | 0.058119 | 0.058119 | 0.0 | 0.82 Comm | 0.03233 | 0.03233 | 0.03233 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02105 | | | 0.30 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250.00 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114436.0 ave 114436 max 114436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114436 Ave neighs/atom = 125.47807 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 : 117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.731 | 7.731 | 7.731 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117 0 -4028.6879 0 -4028.6879 10357.489 9977.9761 121 0 -4028.9003 0 -4028.9003 8.0208798 10034.056 Loop time of 0.120051 on 1 procs for 4 steps with 912 atoms 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4028.68786316398 -4028.89725673906 -4028.900259746 Force two-norm initial, final = 115.99533 0.99094587 Force max component initial, final = 84.750297 0.72469236 Final line search alpha, max atom move = 0.00010713375 7.7639008e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11779 | 0.11779 | 0.11779 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039512 | 0.00039512 | 0.00039512 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001868 | | | 1.56 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222.00 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114478.0 ave 114478 max 114478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114478 Ave neighs/atom = 125.52412 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 = 5 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) = 7.362 | 7.362 | 7.362 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4028.9003 0 -4028.9003 8.0208798 Loop time of 1.977e-06 on 1 procs for 0 steps with 912 atoms 202.3% 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 | | 1.977e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206.00 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114220.0 ave 114220 max 114220 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 = 114220 Ave neighs/atom = 125.24123 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) = 7.362 | 7.362 | 7.362 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 -4028.9003 -4028.9003 21.766395 75.499193 6.1058718 8.0208798 8.0208798 -115.94349 70.979347 69.026786 2.2901644 605.98166 Loop time of 4.829e-06 on 1 procs for 0 steps with 912 atoms 207.1% 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 | | 4.829e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206.00 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114220.0 ave 114220 max 114220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228440.0 ave 228440 max 228440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228440 Ave neighs/atom = 250.48246 Neighbor list builds = 0 Dangerous builds = 0 912 -4028.900259746 eV 2.29016437083676 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07