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 -44.802285 0.0000000) to (31.680000 44.802285 4.9780317) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8666666 6.0842610 4.9780317 Created 648 atoms using lattice units in orthogonal box = (0.0000000 -44.802285 0.0000000) to (31.680000 44.802285 4.9780317) create_atoms CPU = 0.006 seconds 648 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8666666 6.0842610 4.9780317 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -44.802285 0.0000000) to (31.680000 44.802285 4.9780317) create_atoms CPU = 0.005 seconds 650 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnrDkJB/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 26 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 6 atoms, new total = 1292 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 26 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) = 7.386 | 7.386 | 7.386 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5685.7293 0 -5685.7293 3149.0018 51 0 -5735.8626 0 -5735.8626 -1162.8958 Loop time of 1.88721 on 1 procs for 51 steps with 1292 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 = -5685.72927205471 -5735.85713099117 -5735.86257237368 Force two-norm initial, final = 24.905354 0.25717775 Force max component initial, final = 4.4779955 0.043148814 Final line search alpha, max atom move = 1.0000000 0.043148814 Iterations, force evaluations = 51 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8382 | 1.8382 | 1.8382 | 0.0 | 97.40 Neigh | 0.021032 | 0.021032 | 0.021032 | 0.0 | 1.11 Comm | 0.014195 | 0.014195 | 0.014195 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01376 | | | 0.73 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6884.00 ave 6884 max 6884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90310.0 ave 90310 max 90310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90310 Ave neighs/atom = 69.899381 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -5735.8626 0 -5735.8626 -1162.8958 14131.003 52 0 -5735.8669 0 -5735.8669 113.09592 14120.908 Loop time of 0.0695829 on 1 procs for 1 steps with 1292 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 = -5735.86257237368 -5735.86257237368 -5735.86692042276 Force two-norm initial, final = 19.324457 4.5098740 Force max component initial, final = 16.374549 3.4096210 Final line search alpha, max atom move = 6.1070385e-05 0.00020822687 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067748 | 0.067748 | 0.067748 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050111 | 0.00050111 | 0.00050111 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001334 | | | 1.92 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6862.00 ave 6862 max 6862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90200.0 ave 90200 max 90200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90200 Ave neighs/atom = 69.814241 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 25 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) = 7.017 | 7.017 | 7.017 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5735.8669 0 -5735.8669 113.09592 Loop time of 6.545e-06 on 1 procs for 0 steps with 1292 atoms 198.6% 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 | | 6.545e-06 | | |100.00 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6862.00 ave 6862 max 6862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216.0 ave 90216 max 90216 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 = 90216 Ave neighs/atom = 69.826625 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) = 7.017 | 7.017 | 7.017 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 -5735.8669 -5735.8669 31.667953 89.587714 4.977304 113.09592 113.09592 -258.40655 210.89085 386.80347 2.2755344 457.57907 Loop time of 7.267e-06 on 1 procs for 0 steps with 1292 atoms 330.3% 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 | | 7.267e-06 | | |100.00 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6862.00 ave 6862 max 6862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216.0 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180432.0 ave 180432 max 180432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180432 Ave neighs/atom = 139.65325 Neighbor list builds = 0 Dangerous builds = 0 1292 -5735.86692042276 eV 2.27553441344119 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02