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 -46.698077 0.0000000) to (28.596615 46.698077 8.6222038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1993846 5.3065996 5.7481359 Created 1053 atoms using lattice units in orthogonal box = (0.0000000 -46.698077 0.0000000) to (28.596615 46.698077 8.6222038) create_atoms CPU = 0.002 seconds 1053 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1993846 5.3065996 5.7481359 Created 1077 atoms using lattice units in orthogonal box = (0.0000000 -46.698077 0.0000000) to (28.596615 46.698077 8.6222038) create_atoms CPU = 0.001 seconds 1077 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXiLlX84/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 27 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 18 atoms, new total = 2112 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 27 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) = 7.977 | 7.977 | 7.977 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9374.4848 0 -9374.4848 3729.8252 13 0 -9382.7577 0 -9382.7577 5047.0237 Loop time of 0.446934 on 1 procs for 13 steps with 2112 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 = -9374.48478168257 -9382.75547881787 -9382.7576963992 Force two-norm initial, final = 15.150874 0.13046370 Force max component initial, final = 1.5768222 0.0067137603 Final line search alpha, max atom move = 1.0000000 0.0067137603 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44266 | 0.44266 | 0.44266 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018975 | 0.0018975 | 0.0018975 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00238 | | | 0.53 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7584.00 ave 7584 max 7584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147504.0 ave 147504 max 147504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147504 Ave neighs/atom = 69.840909 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.977 | 7.977 | 7.977 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -9382.7577 0 -9382.7577 5047.0237 23028.301 17 0 -9382.9943 0 -9382.9943 348.93616 23088.399 Loop time of 0.0992048 on 1 procs for 4 steps with 2112 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 = -9382.7576963992 -9382.98702026042 -9382.99433504781 Force two-norm initial, final = 150.61215 9.0471456 Force max component initial, final = 139.22033 6.7211456 Final line search alpha, max atom move = 7.6022698e-05 0.00051095962 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096732 | 0.096732 | 0.096732 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003656 | 0.0003656 | 0.0003656 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002107 | | | 2.12 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7584.00 ave 7584 max 7584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147504.0 ave 147504 max 147504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147504 Ave neighs/atom = 69.840909 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 27 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) = 7.608 | 7.608 | 7.608 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9382.9943 0 -9382.9943 348.93616 Loop time of 2.015e-06 on 1 procs for 0 steps with 2112 atoms 148.9% 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 | | 2.015e-06 | | |100.00 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7584.00 ave 7584 max 7584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147504.0 ave 147504 max 147504 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 = 147504 Ave neighs/atom = 69.840909 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) = 7.608 | 7.608 | 7.608 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 -9382.9943 -9382.9943 28.590923 93.721014 8.616456 348.93616 348.93616 223.00662 468.02368 355.77819 2.362261 633.99841 Loop time of 2.388e-06 on 1 procs for 0 steps with 2112 atoms 167.5% 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 | | 2.388e-06 | | |100.00 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7584.00 ave 7584 max 7584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147504.0 ave 147504 max 147504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295008.0 ave 295008 max 295008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295008 Ave neighs/atom = 139.68182 Neighbor list builds = 0 Dangerous builds = 0 2112 -9382.99433504781 eV 2.36226096989535 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00