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 -57.624883 0.0000000) to (40.746946 57.624883 4.9780317) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0816337 5.5904737 4.9780317 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -57.624883 0.0000000) to (40.746946 57.624883 4.9780317) create_atoms CPU = 0.011 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0816337 5.5904737 4.9780317 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -57.624883 0.0000000) to (40.746946 57.624883 4.9780317) create_atoms CPU = 0.010 seconds 1080 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXwahU32/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 = 12 33 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 8 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_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 = 12 33 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) = 8.072 | 8.072 | 8.072 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9418.06 0 -9418.06 2896.5519 73 0 -9516.4982 0 -9516.4982 4653.966 Loop time of 5.07319 on 1 procs for 73 steps with 2144 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9418.06003952764 -9516.49035831971 -9516.49819561186 Force two-norm initial, final = 29.369698 0.28711786 Force max component initial, final = 4.3024261 0.023674875 Final line search alpha, max atom move = 1.0000000 0.023674875 Iterations, force evaluations = 73 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9703 | 4.9703 | 4.9703 | 0.0 | 97.97 Neigh | 0.035603 | 0.035603 | 0.035603 | 0.0 | 0.70 Comm | 0.035127 | 0.035127 | 0.035127 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03211 | | | 0.63 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10843.0 ave 10843 max 10843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149808.0 ave 149808 max 149808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149808 Ave neighs/atom = 69.873134 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.072 | 8.072 | 8.072 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -9516.4982 0 -9516.4982 4653.966 23377.215 75 0 -9516.5965 0 -9516.5965 -255.12061 23441.406 Loop time of 0.148449 on 1 procs for 2 steps with 2144 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9516.49819561186 -9516.59172805655 -9516.59645597065 Force two-norm initial, final = 120.90608 8.8256978 Force max component initial, final = 90.339532 7.6274882 Final line search alpha, max atom move = 4.4869131e-05 0.00034223877 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14458 | 0.14458 | 0.14458 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093082 | 0.00093082 | 0.00093082 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002937 | | | 1.98 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10864.0 ave 10864 max 10864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149880.0 ave 149880 max 149880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149880 Ave neighs/atom = 69.906716 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 = 12 33 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) = 7.703 | 7.703 | 7.703 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9516.5965 0 -9516.5965 -255.12061 Loop time of 6.044e-06 on 1 procs for 0 steps with 2144 atoms 198.5% 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 | | 6.044e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10864.0 ave 10864 max 10864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149848.0 ave 149848 max 149848 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 = 149848 Ave neighs/atom = 69.891791 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) = 7.703 | 7.703 | 7.703 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 -9516.5965 -9516.5965 40.804166 115.31629 4.9818251 -255.12061 -255.12061 54.392209 -521.62556 -298.12847 2.3227781 865.14251 Loop time of 6.846e-06 on 1 procs for 0 steps with 2144 atoms 262.9% 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 | | 6.846e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10864.0 ave 10864 max 10864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149848.0 ave 149848 max 149848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299696.0 ave 299696 max 299696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299696 Ave neighs/atom = 139.78358 Neighbor list builds = 0 Dangerous builds = 0 2144 -9516.59645597065 eV 2.32277805428633 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06