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 -42.729750 0.0000000) to (34.885818 42.729750 8.6320013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9836883 4.9411282 5.7546675 Created 1183 atoms using lattice units in orthogonal box = (0.0000000 -42.729750 0.0000000) to (34.885818 42.729750 8.6320013) create_atoms CPU = 0.001 seconds 1183 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9836883 4.9411282 5.7546675 Created 1183 atoms using lattice units in orthogonal box = (0.0000000 -42.729750 0.0000000) to (34.885818 42.729750 8.6320013) create_atoms CPU = 0.001 seconds 1183 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 = 8 20 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 46 atoms, new total = 2320 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 = 8 20 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) = 8.690 | 8.690 | 8.690 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10161.691 0 -10161.691 13637.64 87 0 -10250.44 0 -10250.44 -12099.029 Loop time of 6.5282 on 1 procs for 87 steps with 2320 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 = -10161.6912752628 -10250.4313641579 -10250.4404130701 Force two-norm initial, final = 142.92051 0.34222156 Force max component initial, final = 30.528624 0.046647095 Final line search alpha, max atom move = 1.0000000 0.046647095 Iterations, force evaluations = 87 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.454 | 6.454 | 6.454 | 0.0 | 98.86 Neigh | 0.040987 | 0.040987 | 0.040987 | 0.0 | 0.63 Comm | 0.017087 | 0.017087 | 0.017087 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01608 | | | 0.25 Nlocal: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648.0 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287220.0 ave 287220 max 287220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287220 Ave neighs/atom = 123.80172 Neighbor list builds = 3 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.690 | 8.690 | 8.690 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -10250.44 0 -10250.44 -12099.029 25734.798 91 0 -10250.898 0 -10250.898 -2692.522 25601.473 Loop time of 0.276204 on 1 procs for 4 steps with 2320 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 = -10250.4404130701 -10250.8980397555 -10250.898240776 Force two-norm initial, final = 248.72535 0.42370245 Force max component initial, final = 178.89161 0.097694651 Final line search alpha, max atom move = 0.00038955885 3.8057816e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27305 | 0.27305 | 0.27305 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052074 | 0.00052074 | 0.00052074 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002633 | | | 0.95 Nlocal: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660.0 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287126.0 ave 287126 max 287126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287126 Ave neighs/atom = 123.76121 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 = 8 20 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) = 8.322 | 8.322 | 8.322 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10250.898 0 -10250.898 -2692.522 Loop time of 1.745e-06 on 1 procs for 0 steps with 2320 atoms 171.9% 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 | | 1.745e-06 | | |100.00 Nlocal: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10681.0 ave 10681 max 10681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287428.0 ave 287428 max 287428 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 = 287428 Ave neighs/atom = 123.89138 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) = 8.322 | 8.322 | 8.322 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 -10250.898 -10250.898 34.792189 85.459501 8.6103904 -2692.522 -2692.522 -2.2604055 -8069.2072 -6.0985634 2.2572103 1399.2967 Loop time of 2.086e-06 on 1 procs for 0 steps with 2320 atoms 239.7% 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 | | 2.086e-06 | | |100.00 Nlocal: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10681.0 ave 10681 max 10681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287428.0 ave 287428 max 287428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574856.0 ave 574856 max 574856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574856 Ave neighs/atom = 247.78276 Neighbor list builds = 0 Dangerous builds = 0 2320 -10250.898240776 eV 2.25721027918284 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07