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 -43.111019 0.0000000) to (6.0968188 43.111019 4.9780317) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0968188 5.7481359 4.9780317 Created 120 atoms using lattice units in orthogonal box = (0.0000000 -43.111019 0.0000000) to (6.0968188 43.111019 4.9780317) create_atoms CPU = 0.002 seconds 120 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0968188 5.7481359 4.9780317 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -43.111019 0.0000000) to (6.0968188 43.111019 4.9780317) create_atoms CPU = 0.002 seconds 122 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXKZgNgT/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 = 2 25 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 2 atoms, new total = 240 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 = 2 25 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) = 7.052 | 7.052 | 7.052 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1053.1984 0 -1053.1984 8233.3027 88 0 -1064.102 0 -1064.102 5996.3555 Loop time of 0.846299 on 1 procs for 88 steps with 240 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 = -1053.19841505308 -1064.1011506086 -1064.10201880784 Force two-norm initial, final = 15.888389 0.10201124 Force max component initial, final = 5.8980613 0.018607754 Final line search alpha, max atom move = 1.0000000 0.018607754 Iterations, force evaluations = 88 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8222 | 0.8222 | 0.8222 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014111 | 0.014111 | 0.014111 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00999 | | | 1.18 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3231.00 ave 3231 max 3231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16802.0 ave 16802 max 16802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16802 Ave neighs/atom = 70.008333 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -1064.102 0 -1064.102 5996.3555 2616.8524 91 0 -1064.1211 0 -1064.1211 0.01370533 2625.6767 Loop time of 0.0307391 on 1 procs for 3 steps with 240 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 = -1064.10201880784 -1064.12072069765 -1064.12105427438 Force two-norm initial, final = 17.554339 0.19818094 Force max component initial, final = 13.082934 0.13841278 Final line search alpha, max atom move = 0.00067548026 9.3495100e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028829 | 0.028829 | 0.028829 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054896 | 0.00054896 | 0.00054896 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001361 | | | 4.43 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3480.00 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16826.0 ave 16826 max 16826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16826 Ave neighs/atom = 70.108333 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 = 2 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) = 6.685 | 6.685 | 6.685 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1064.1211 0 -1064.1211 0.01370533 Loop time of 6.625e-06 on 1 procs for 0 steps with 240 atoms 181.1% 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 | | 6.625e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3480.00 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16818.0 ave 16818 max 16818 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 = 16818 Ave neighs/atom = 70.075000 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) = 6.685 | 6.685 | 6.685 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 -1064.1211 -1064.1211 6.1086704 86.249951 4.9835142 0.01370533 0.01370533 -45.357538 -39.15324 84.551894 2.3643861 140.79208 Loop time of 6.635e-06 on 1 procs for 0 steps with 240 atoms 241.1% 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 | | 6.635e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3480.00 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16818.0 ave 16818 max 16818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33636.0 ave 33636 max 33636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33636 Ave neighs/atom = 140.15000 Neighbor list builds = 0 Dangerous builds = 0 240 -1064.12105427438 eV 2.36438611949228 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01