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 -39.354796 0.0000000) to (19.279834 39.354796 8.6222038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1412890 4.7225755 5.7481359 Created 600 atoms using lattice units in orthogonal box = (0.0000000 -39.354796 0.0000000) to (19.279834 39.354796 8.6222038) create_atoms CPU = 0.001 seconds 600 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1412890 4.7225755 5.7481359 Created 612 atoms using lattice units in orthogonal box = (0.0000000 -39.354796 0.0000000) to (19.279834 39.354796 8.6222038) create_atoms CPU = 0.001 seconds 612 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXjy5feF/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 = 6 22 3 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 = 1200 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 = 6 22 3 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) = 7.335 | 7.335 | 7.335 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5273.2948 0 -5273.2948 6166.7285 15 0 -5309.1044 0 -5309.1044 16848.92 Loop time of 0.274503 on 1 procs for 15 steps with 1200 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 = -5273.29483683134 -5309.10121289653 -5309.10440466574 Force two-norm initial, final = 31.189382 0.19334113 Force max component initial, final = 4.4798953 0.0094461869 Final line search alpha, max atom move = 1.0000000 0.0094461869 Iterations, force evaluations = 15 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27164 | 0.27164 | 0.27164 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001528 | | | 0.56 Nlocal: 1200.00 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5261.00 ave 5261 max 5261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84048.0 ave 84048 max 84048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84048 Ave neighs/atom = 70.040000 Neighbor list builds = 0 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.335 | 7.335 | 7.335 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -5309.1044 0 -5309.1044 16848.92 13084.262 28 0 -5310.5614 0 -5310.5614 19.557312 13207.837 Loop time of 0.138377 on 1 procs for 13 steps with 1200 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 = -5309.10440466573 -5310.56075724773 -5310.56137944544 Force two-norm initial, final = 282.03596 1.0015678 Force max component initial, final = 259.57540 0.39066305 Final line search alpha, max atom move = 0.00033747619 0.00013183948 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13004 | 0.13004 | 0.13004 | 0.0 | 93.98 Neigh | 0.0044138 | 0.0044138 | 0.0044138 | 0.0 | 3.19 Comm | 0.00070672 | 0.00070672 | 0.00070672 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003215 | | | 2.32 Nlocal: 1200.00 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5237.00 ave 5237 max 5237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83328.0 ave 83328 max 83328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83328 Ave neighs/atom = 69.440000 Neighbor list builds = 1 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 = 6 23 3 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) = 6.967 | 6.967 | 6.967 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5310.5614 0 -5310.5614 19.557312 Loop time of 2.014e-06 on 1 procs for 0 steps with 1200 atoms 149.0% 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 | | 2.014e-06 | | |100.00 Nlocal: 1200.00 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5271.00 ave 5271 max 5271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83328.0 ave 83328 max 83328 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 = 83328 Ave neighs/atom = 69.440000 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) = 6.967 | 6.967 | 6.967 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 -5310.5614 -5310.5614 19.246868 79.668203 8.6136377 19.557312 19.557312 47.308348 36.92621 -25.562623 2.2317935 732.53619 Loop time of 1.413e-06 on 1 procs for 0 steps with 1200 atoms 141.5% 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 | | 1.413e-06 | | |100.00 Nlocal: 1200.00 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5271.00 ave 5271 max 5271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83328.0 ave 83328 max 83328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166656.0 ave 166656 max 166656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166656 Ave neighs/atom = 138.88000 Neighbor list builds = 0 Dangerous builds = 0 1200 -5310.56137944544 eV 2.23179348903831 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00