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 -53.150834 0.0000000) to (37.583315 53.150834 4.9780317) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9342077 6.0610600 4.9780317 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -53.150834 0.0000000) to (37.583315 53.150834 4.9780317) create_atoms CPU = 0.008 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9342077 6.0610600 4.9780317 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -53.150834 0.0000000) to (37.583315 53.150834 4.9780317) create_atoms CPU = 0.007 seconds 916 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX9uP8Pc/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 = 11 30 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 4 atoms, new total = 1824 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 = 11 30 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) = 7.953 | 7.953 | 7.953 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8021.45 0 -8021.45 6018.4718 67 0 -8096.0891 0 -8096.0891 5119.5511 Loop time of 3.87549 on 1 procs for 67 steps with 1824 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8021.4499740549 -8096.08258713485 -8096.08910500889 Force two-norm initial, final = 35.120802 0.26392932 Force max component initial, final = 5.2212726 0.027102945 Final line search alpha, max atom move = 1.0000000 0.027102945 Iterations, force evaluations = 67 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7941 | 3.7941 | 3.7941 | 0.0 | 97.90 Neigh | 0.02944 | 0.02944 | 0.02944 | 0.0 | 0.76 Comm | 0.026776 | 0.026776 | 0.026776 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0252 | | | 0.65 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8894.00 ave 8894 max 8894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127496.0 ave 127496 max 127496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127496 Ave neighs/atom = 69.899123 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.955 | 7.955 | 7.955 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -8096.0891 0 -8096.0891 5119.5511 19888.079 71 0 -8096.3205 0 -8096.3205 206.61673 19942.698 Loop time of 0.18926 on 1 procs for 4 steps with 1824 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 = -8096.08910500889 -8096.3182077451 -8096.32050061581 Force two-norm initial, final = 145.14482 5.2199333 Force max component initial, final = 135.32194 4.5403285 Final line search alpha, max atom move = 8.4607490e-05 0.00038414580 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18411 | 0.18411 | 0.18411 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004046 | | | 2.14 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890.00 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127400.0 ave 127400 max 127400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127400 Ave neighs/atom = 69.846491 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 = 11 30 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) = 7.586 | 7.586 | 7.586 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8096.3205 0 -8096.3205 206.61673 Loop time of 6.384e-06 on 1 procs for 0 steps with 1824 atoms 172.3% 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 | | 6.384e-06 | | |100.00 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890.00 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127324.0 ave 127324 max 127324 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 = 127324 Ave neighs/atom = 69.804825 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) = 7.586 | 7.586 | 7.586 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 -8096.3205 -8096.3205 37.547535 106.63273 4.9809475 206.61673 206.61673 56.401743 365.90147 197.54699 2.304486 604.71533 Loop time of 6.937e-06 on 1 procs for 0 steps with 1824 atoms 288.3% 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 | | 6.937e-06 | | |100.00 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890.00 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127324.0 ave 127324 max 127324 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254648.0 ave 254648 max 254648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254648 Ave neighs/atom = 139.60965 Neighbor list builds = 0 Dangerous builds = 0 1824 -8096.32050061581 eV 2.30448604153546 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04