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 -40.796771 0.0000000) to (28.845181 40.796771 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5968262 6.0885443 4.9836883 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -40.796771 0.0000000) to (28.845181 40.796771 4.9836883) create_atoms CPU = 0.004 seconds 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5968262 6.0885443 4.9836883 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -40.796771 0.0000000) to (28.845181 40.796771 4.9836883) create_atoms CPU = 0.003 seconds 538 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 = 7 19 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 12 atoms, new total = 1064 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 = 7 19 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) = 7.768 | 7.768 | 7.768 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4681.6694 0 -4681.6694 10901.6 65 0 -4712.7929 0 -4712.7929 -9188.7881 Loop time of 4.78468 on 1 procs for 65 steps with 1064 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 = -4681.66936510123 -4712.78848205265 -4712.79285908729 Force two-norm initial, final = 56.824498 0.23196668 Force max component initial, final = 17.756431 0.045539007 Final line search alpha, max atom move = 1.0000000 0.045539007 Iterations, force evaluations = 65 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.717 | 4.717 | 4.717 | 0.0 | 98.58 Neigh | 0.028059 | 0.028059 | 0.028059 | 0.0 | 0.59 Comm | 0.022729 | 0.022729 | 0.022729 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01692 | | | 0.35 Nlocal: 1064.00 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8924.00 ave 8924 max 8924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133122.0 ave 133122 max 133122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133122 Ave neighs/atom = 125.11466 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.769 | 7.769 | 7.769 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -4712.7929 0 -4712.7929 -9188.7881 11729.511 71 0 -4713.032 0 -4713.032 -1162.1009 11677.307 Loop time of 0.363526 on 1 procs for 6 steps with 1064 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4712.79285908728 -4713.03191787554 -4713.03201380464 Force two-norm initial, final = 111.53817 0.27558369 Force max component initial, final = 104.71327 0.044823876 Final line search alpha, max atom move = 0.00044715578 2.0043255e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35706 | 0.35706 | 0.35706 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015515 | 0.0015515 | 0.0015515 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004916 | | | 1.35 Nlocal: 1064.00 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876.00 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133408.0 ave 133408 max 133408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133408 Ave neighs/atom = 125.38346 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 = 7 19 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) = 7.400 | 7.400 | 7.400 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4713.032 0 -4713.032 -1162.1009 Loop time of 6.535e-06 on 1 procs for 0 steps with 1064 atoms 183.6% 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 | | 6.535e-06 | | |100.00 Nlocal: 1064.00 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876.00 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133716.0 ave 133716 max 133716 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 = 133716 Ave neighs/atom = 125.67293 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) = 7.400 | 7.400 | 7.400 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 -4713.032 -4713.032 28.712568 81.593541 4.9844228 -1162.1009 -1162.1009 4.2932891 -3488.2202 -2.3758171 2.3197003 554.47956 Loop time of 7.087e-06 on 1 procs for 0 steps with 1064 atoms 282.2% 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 | | 7.087e-06 | | |100.00 Nlocal: 1064.00 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876.00 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133716.0 ave 133716 max 133716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267432.0 ave 267432 max 267432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267432 Ave neighs/atom = 251.34586 Neighbor list builds = 0 Dangerous builds = 0 1064 -4713.03201380464 eV 2.3197003061826 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05