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_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -51.251973 0.0000000) to (25.625987 51.251973 3.5200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3515826 4.3515826 3.5200000 Created 424 atoms using lattice units in orthogonal box = (0.0000000 -51.251973 0.0000000) to (25.625987 51.251973 3.5200000) create_atoms CPU = 0.001 seconds 424 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3515826 4.3515826 3.5200000 Created 426 atoms using lattice units in orthogonal box = (0.0000000 -51.251973 0.0000000) to (25.625987 51.251973 3.5200000) create_atoms CPU = 0.000 seconds 426 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXaL7Esz/Ni.adp with DATE: 2011-06-20 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 8 29 1 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 0 atoms, new total = 850 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_477692857359_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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 8 29 1 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) = 7.233 | 7.233 | 7.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3724.2763 0 -3724.2763 11640.558 42 0 -3765.5439 0 -3765.5439 13394.479 Loop time of 0.605804 on 1 procs for 42 steps with 850 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3724.2762991224 -3765.54104569662 -3765.54391783476 Force two-norm initial, final = 27.905047 0.17757440 Force max component initial, final = 4.6759805 0.022549147 Final line search alpha, max atom move = 1.0000000 0.022549147 Iterations, force evaluations = 42 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59256 | 0.59256 | 0.59256 | 0.0 | 97.81 Neigh | 0.0034241 | 0.0034241 | 0.0034241 | 0.0 | 0.57 Comm | 0.0056304 | 0.0056304 | 0.0056304 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004192 | | | 0.69 Nlocal: 850.000 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6705.00 ave 6705 max 6705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59258.0 ave 59258 max 59258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59258 Ave neighs/atom = 69.715294 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.233 | 7.233 | 7.233 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -3765.5439 0 -3765.5439 13394.479 9246.2119 49 0 -3765.8997 0 -3765.8997 -76.130555 9315.8091 Loop time of 0.0682269 on 1 procs for 7 steps with 850 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3765.54391783476 -3765.89946336244 -3765.8996896261 Force two-norm initial, final = 137.51577 1.4910981 Force max component initial, final = 102.52015 1.2808131 Final line search alpha, max atom move = 0.00038468232 0.00049270618 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065357 | 0.065357 | 0.065357 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049497 | 0.00049497 | 0.00049497 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002375 | | | 3.48 Nlocal: 850.000 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6680.00 ave 6680 max 6680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59314.0 ave 59314 max 59314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59314 Ave neighs/atom = 69.781176 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 8 29 1 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) = 6.864 | 6.864 | 6.864 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3765.8997 0 -3765.8997 -76.130555 Loop time of 2.001e-06 on 1 procs for 0 steps with 850 atoms 199.9% 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 | | 2.001e-06 | | |100.00 Nlocal: 850.000 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6680.00 ave 6680 max 6680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59272.0 ave 59272 max 59272 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 = 59272 Ave neighs/atom = 69.731765 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) = 6.864 | 6.864 | 6.864 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 -3765.8997 -3765.8997 25.639421 103.13036 3.5231069 -76.130555 -76.130555 81.203786 -89.120773 -220.47468 2.2184602 329.2429 Loop time of 2.939e-06 on 1 procs for 0 steps with 850 atoms 204.2% 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 | | 2.939e-06 | | |100.00 Nlocal: 850.000 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6680.00 ave 6680 max 6680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59272.0 ave 59272 max 59272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118544.0 ave 118544 max 118544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118544 Ave neighs/atom = 139.46353 Neighbor list builds = 0 Dangerous builds = 0 850 -3765.8996896261 eV 2.21846017804661 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00