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 -57.693886 0.0000000) to (40.793247 57.693886 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0885443 5.5968262 4.9836883 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -57.693886 0.0000000) to (40.793247 57.693886 4.9836883) create_atoms CPU = 0.008 seconds 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0885443 5.5968262 4.9836883 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -57.693886 0.0000000) to (40.793247 57.693886 4.9836883) create_atoms CPU = 0.007 seconds 1080 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 = 10 27 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 = 2144 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 = 10 27 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) = 8.568 | 8.568 | 8.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9307.898 0 -9307.898 55381.178 48 0 -9497.681 0 -9497.681 4270.5226 Loop time of 6.56413 on 1 procs for 48 steps with 2144 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 = -9307.89803016213 -9497.67242753394 -9497.68099390044 Force two-norm initial, final = 258.88323 0.30365012 Force max component initial, final = 31.189449 0.030710778 Final line search alpha, max atom move = 1.0000000 0.030710778 Iterations, force evaluations = 48 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.464 | 6.464 | 6.464 | 0.0 | 98.47 Neigh | 0.054534 | 0.054534 | 0.054534 | 0.0 | 0.83 Comm | 0.025389 | 0.025389 | 0.025389 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02019 | | | 0.31 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13786.0 ave 13786 max 13786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269056.0 ave 269056 max 269056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269056 Ave neighs/atom = 125.49254 Neighbor list builds = 2 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.568 | 8.568 | 8.568 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -9497.681 0 -9497.681 4270.5226 23458.429 51 0 -9497.7864 0 -9497.7864 1064.0199 23498.947 Loop time of 0.412758 on 1 procs for 3 steps with 2144 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 = -9497.6809939004 -9497.78445137875 -9497.78643735842 Force two-norm initial, final = 105.08467 1.3902761 Force max component initial, final = 104.31076 1.3489909 Final line search alpha, max atom move = 7.1247788e-05 9.6112619e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40681 | 0.40681 | 0.40681 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014332 | 0.0014332 | 0.0014332 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004513 | | | 1.09 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13786.0 ave 13786 max 13786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269008.0 ave 269008 max 269008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269008 Ave neighs/atom = 125.47015 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 = 10 27 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) = 8.199 | 8.199 | 8.199 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9497.7864 0 -9497.7864 1064.0199 Loop time of 6.245e-06 on 1 procs for 0 steps with 2144 atoms 176.1% 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 | | 6.245e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13768.0 ave 13768 max 13768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268896.0 ave 268896 max 268896 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 = 268896 Ave neighs/atom = 125.41791 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) = 8.199 | 8.199 | 8.199 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 -9497.7864 -9497.7864 40.876346 115.38777 4.982147 1064.0199 1064.0199 92.162615 3091.0928 8.8043273 2.3319572 995.22522 Loop time of 6.826e-06 on 1 procs for 0 steps with 2144 atoms 293.0% 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 | | 6.826e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13768.0 ave 13768 max 13768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268896.0 ave 268896 max 268896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537792.0 ave 537792 max 537792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537792 Ave neighs/atom = 250.83582 Neighbor list builds = 0 Dangerous builds = 0 2144 -9497.78643735842 eV 2.33195716174103 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08