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 -53.211230 0.0000000) to (37.626021 53.211230 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9409507 5.1344169 4.9836883 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -53.211230 0.0000000) to (37.626021 53.211230 4.9836883) create_atoms CPU = 0.002 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9409507 5.1344169 4.9836883 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -53.211230 0.0000000) to (37.626021 53.211230 4.9836883) create_atoms CPU = 0.002 seconds 916 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 = 9 25 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 4 atoms, new total = 1824 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 = 9 25 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) = 8.432 | 8.432 | 8.432 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6311.6855 0 -6311.6855 180449 69 0 -8078.0379 0 -8078.0379 5682.8769 Loop time of 4.76506 on 1 procs for 69 steps with 1824 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6311.68550912011 -8078.03044501692 -8078.03786677013 Force two-norm initial, final = 1926.8654 0.29367530 Force max component initial, final = 274.65791 0.038181122 Final line search alpha, max atom move = 1.0000000 0.038181122 Iterations, force evaluations = 69 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7156 | 4.7156 | 4.7156 | 0.0 | 98.96 Neigh | 0.012427 | 0.012427 | 0.012427 | 0.0 | 0.26 Comm | 0.021216 | 0.021216 | 0.021216 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01583 | | | 0.33 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12255.0 ave 12255 max 12255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228800.0 ave 228800 max 228800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228800 Ave neighs/atom = 125.43860 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.438 | 8.438 | 8.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -8078.0379 0 -8078.0379 5682.8769 19955.952 74 0 -8078.3399 0 -8078.3399 -308.13544 20020.69 Loop time of 0.261152 on 1 procs for 5 steps with 1824 atoms 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8078.03786677013 -8078.33620475693 -8078.33985915234 Force two-norm initial, final = 152.76927 6.9516287 Force max component initial, final = 144.20629 4.7154975 Final line search alpha, max atom move = 8.0501061e-05 0.00037960255 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25681 | 0.25681 | 0.25681 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074606 | 0.00074606 | 0.00074606 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003594 | | | 1.38 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980.0 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228044.0 ave 228044 max 228044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228044 Ave neighs/atom = 125.02412 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 = 9 25 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) = 8.070 | 8.070 | 8.070 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8078.3399 0 -8078.3399 -308.13544 Loop time of 2.975e-06 on 1 procs for 0 steps with 1824 atoms 134.5% 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 | | 2.975e-06 | | |100.00 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13000.0 ave 13000 max 13000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227624.0 ave 227624 max 227624 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 = 227624 Ave neighs/atom = 124.79386 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) = 8.070 | 8.070 | 8.070 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 -8078.3399 -8078.3399 37.595792 106.90302 4.9813819 -308.13544 -308.13544 -364.50843 -182.70995 -377.18794 2.311324 695.86367 Loop time of 2.912e-06 on 1 procs for 0 steps with 1824 atoms 206.0% 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 | | 2.912e-06 | | |100.00 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13000.0 ave 13000 max 13000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227624.0 ave 227624 max 227624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 455248.0 ave 455248 max 455248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455248 Ave neighs/atom = 249.58772 Neighbor list builds = 0 Dangerous builds = 0 1824 -8078.33985915234 eV 2.3113239903329 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05