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 -50.336308 0.0000000) to (35.590653 50.336308 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5828475 4.4411280 4.9836883 Created 821 atoms using lattice units in orthogonal box = (0.0000000 -50.336308 0.0000000) to (35.590653 50.336308 4.9836883) create_atoms CPU = 0.005 seconds 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5828475 4.4411280 4.9836883 Created 821 atoms using lattice units in orthogonal box = (0.0000000 -50.336308 0.0000000) to (35.590653 50.336308 4.9836883) create_atoms CPU = 0.004 seconds 821 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 23 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 = 1626 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 23 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) = 8.359 | 8.359 | 8.359 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7122.2578 0 -7122.2578 24981.571 34 0 -7194.9688 0 -7194.9688 995.97009 Loop time of 4.06134 on 1 procs for 34 steps with 1626 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 = -7122.25782600451 -7194.96242810199 -7194.96875483211 Force two-norm initial, final = 89.937912 0.28992663 Force max component initial, final = 13.429634 0.052832763 Final line search alpha, max atom move = 1.0000000 0.052832763 Iterations, force evaluations = 34 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0115 | 4.0115 | 4.0115 | 0.0 | 98.77 Neigh | 0.020834 | 0.020834 | 0.020834 | 0.0 | 0.51 Comm | 0.016426 | 0.016426 | 0.016426 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0126 | | | 0.31 Nlocal: 1626.00 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11208.0 ave 11208 max 11208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202518.0 ave 202518 max 202518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202518 Ave neighs/atom = 124.54982 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.359 | 8.359 | 8.359 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -7194.9688 0 -7194.9688 995.97009 17856.576 36 0 -7194.9801 0 -7194.9801 -495.64536 17870.958 Loop time of 0.323235 on 1 procs for 2 steps with 1626 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 = -7194.96875483211 -7194.97969167168 -7194.98014742697 Force two-norm initial, final = 30.301369 0.29452410 Force max component initial, final = 29.246744 0.053114442 Final line search alpha, max atom move = 0.00020265166 1.0763730e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31858 | 0.31858 | 0.31858 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011798 | 0.0011798 | 0.0011798 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003473 | | | 1.07 Nlocal: 1626.00 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11226.0 ave 11226 max 11226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202553.0 ave 202553 max 202553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202553 Ave neighs/atom = 124.57134 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 23 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) = 7.991 | 7.991 | 7.991 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7194.9801 0 -7194.9801 -495.64536 Loop time of 6.324e-06 on 1 procs for 0 steps with 1626 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 | | 6.324e-06 | | |100.00 Nlocal: 1626.00 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11217.0 ave 11217 max 11217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202514.0 ave 202514 max 202514 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 = 202514 Ave neighs/atom = 124.54736 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) = 7.991 | 7.991 | 7.991 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 -7194.9801 -7194.9801 35.618108 100.67262 4.9838578 -495.64536 -495.64536 -3.1461242 -1481.8946 -1.8953843 2.3215111 498.6273 Loop time of 7.046e-06 on 1 procs for 0 steps with 1626 atoms 298.0% 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 | | 7.046e-06 | | |100.00 Nlocal: 1626.00 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11217.0 ave 11217 max 11217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202514.0 ave 202514 max 202514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405028.0 ave 405028 max 405028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405028 Ave neighs/atom = 249.09471 Neighbor list builds = 0 Dangerous builds = 0 1626 -7194.98014742697 eV 2.32151105247742 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05