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 -42.822648 0.0000000) to (21.411324 42.822648 3.5200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0507910 4.0507910 3.5200000 Created 296 atoms using lattice units in orthogonal box = (0.0000000 -42.822648 0.0000000) to (21.411324 42.822648 3.5200000) create_atoms CPU = 0.001 seconds 296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0507910 4.0507910 3.5200000 Created 298 atoms using lattice units in orthogonal box = (0.0000000 -42.822648 0.0000000) to (21.411324 42.822648 3.5200000) create_atoms CPU = 0.000 seconds 298 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXanM3ge/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 24 1 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 = 592 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 24 1 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) = 7.133 | 7.133 | 7.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2592.0854 0 -2592.0854 6130.4489 49 0 -2622.3675 0 -2622.3675 7726.8479 Loop time of 0.494822 on 1 procs for 49 steps with 592 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 = -2592.08535202821 -2622.36528621241 -2622.3675062042 Force two-norm initial, final = 19.930637 0.15795091 Force max component initial, final = 4.6234918 0.020128224 Final line search alpha, max atom move = 1.0000000 0.020128224 Iterations, force evaluations = 49 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48368 | 0.48368 | 0.48368 | 0.0 | 97.75 Neigh | 0.0025752 | 0.0025752 | 0.0025752 | 0.0 | 0.52 Comm | 0.0049959 | 0.0049959 | 0.0049959 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003571 | | | 0.72 Nlocal: 592.000 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5158.00 ave 5158 max 5158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41272.0 ave 41272 max 41272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41272 Ave neighs/atom = 69.716216 Neighbor list builds = 1 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.133 | 7.133 | 7.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -2622.3675 0 -2622.3675 7726.8479 6454.9027 52 0 -2622.4375 0 -2622.4375 -3.9055568 6482.7058 Loop time of 0.0349875 on 1 procs for 3 steps with 592 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 = -2622.3675062042 -2622.43588307848 -2622.43754019981 Force two-norm initial, final = 54.156830 0.19677634 Force max component initial, final = 34.880063 0.090912089 Final line search alpha, max atom move = 0.00037328537 3.3936153e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033436 | 0.033436 | 0.033436 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027184 | 0.00027184 | 0.00027184 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00128 | | | 3.66 Nlocal: 592.000 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173.00 ave 5173 max 5173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41348.0 ave 41348 max 41348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41348 Ave neighs/atom = 69.844595 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 = 6 24 1 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) = 6.765 | 6.765 | 6.765 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2622.4375 0 -2622.4375 -3.9055568 Loop time of 1.585e-06 on 1 procs for 0 steps with 592 atoms 126.2% 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 | | 1.585e-06 | | |100.00 Nlocal: 592.000 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173.00 ave 5173 max 5173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41320.0 ave 41320 max 41320 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 = 41320 Ave neighs/atom = 69.797297 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) = 6.765 | 6.765 | 6.765 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 -2622.4375 -2622.4375 21.438558 85.697553 3.5285179 -3.9055568 -3.9055568 -22.497162 9.2495419 1.5309494 2.2473086 181.96024 Loop time of 1.83e-06 on 1 procs for 0 steps with 592 atoms 163.9% 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 | | 1.83e-06 | | |100.00 Nlocal: 592.000 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173.00 ave 5173 max 5173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41320.0 ave 41320 max 41320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82640.0 ave 82640 max 82640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82640 Ave neighs/atom = 139.59459 Neighbor list builds = 0 Dangerous builds = 0 592 -2622.43754019981 eV 2.24730859820824 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00