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 -60.560370 0.0000000) to (30.280185 60.560370 3.5200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9103002 4.9103002 3.5200000 Created 592 atoms using lattice units in orthogonal box = (0.0000000 -60.560370 0.0000000) to (30.280185 60.560370 3.5200000) create_atoms CPU = 0.001 seconds 592 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9103002 4.9103002 3.5200000 Created 594 atoms using lattice units in orthogonal box = (0.0000000 -60.560370 0.0000000) to (30.280185 60.560370 3.5200000) create_atoms CPU = 0.001 seconds 594 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXTW9Ww0/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 = 9 34 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 = 1186 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 = 9 34 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) = 7.368 | 7.368 | 7.368 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5207.4933 0 -5207.4933 7762.4928 65 0 -5262.2065 0 -5262.2065 9033.687 Loop time of 1.1235 on 1 procs for 65 steps with 1186 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 = -5207.4933066586 -5262.2021241328 -5262.20648665628 Force two-norm initial, final = 32.691813 0.22130385 Force max component initial, final = 4.5441367 0.021204441 Final line search alpha, max atom move = 1.0000000 0.021204441 Iterations, force evaluations = 65 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1017 | 1.1017 | 1.1017 | 0.0 | 98.06 Neigh | 0.0043314 | 0.0043314 | 0.0043314 | 0.0 | 0.39 Comm | 0.0097725 | 0.0097725 | 0.0097725 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007706 | | | 0.69 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8564.00 ave 8564 max 8564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82780.0 ave 82780 max 82780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82780 Ave neighs/atom = 69.797639 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.368 | 7.368 | 7.368 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -5262.2065 0 -5262.2065 9033.687 12909.805 71 0 -5262.6107 0 -5262.6107 179.21589 12973.201 Loop time of 0.0781514 on 1 procs for 6 steps with 1186 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 = -5262.20648665628 -5262.60940931242 -5262.61071723949 Force two-norm initial, final = 156.66376 3.0003420 Force max component initial, final = 140.49701 2.2045909 Final line search alpha, max atom move = 0.00021521547 0.00047446206 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075262 | 0.075262 | 0.075262 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051383 | 0.00051383 | 0.00051383 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002376 | | | 3.04 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8574.00 ave 8574 max 8574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82840.0 ave 82840 max 82840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82840 Ave neighs/atom = 69.848229 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 = 9 34 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) = 6.999 | 6.999 | 6.999 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5262.6107 0 -5262.6107 179.21589 Loop time of 2.036e-06 on 1 procs for 0 steps with 1186 atoms 147.3% 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 | | 2.036e-06 | | |100.00 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8579.00 ave 8579 max 8579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82784.0 ave 82784 max 82784 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 = 82784 Ave neighs/atom = 69.801012 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) = 6.999 | 6.999 | 6.999 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 -5262.6107 -5262.6107 30.233375 121.75339 3.5243532 179.21589 179.21589 247.36407 273.68677 16.596831 2.2088106 301.76592 Loop time of 2.122e-06 on 1 procs for 0 steps with 1186 atoms 235.6% 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 | | 2.122e-06 | | |100.00 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8579.00 ave 8579 max 8579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82784.0 ave 82784 max 82784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165568.0 ave 165568 max 165568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165568 Ave neighs/atom = 139.60202 Neighbor list builds = 0 Dangerous builds = 0 1186 -5262.61071723949 eV 2.20881057488158 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01