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 -38.559668 0.0000000) to (7.8709592 38.559668 8.6222038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7225755 5.1412890 5.7481359 Created 240 atoms using lattice units in orthogonal box = (0.0000000 -38.559668 0.0000000) to (7.8709592 38.559668 8.6222038) create_atoms CPU = 0.001 seconds 240 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7225755 5.1412890 5.7481359 Created 242 atoms using lattice units in orthogonal box = (0.0000000 -38.559668 0.0000000) to (7.8709592 38.559668 8.6222038) create_atoms CPU = 0.001 seconds 242 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXvDQuaH/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 = 3 22 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 2 atoms, new total = 480 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 = 3 22 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) = 7.140 | 7.140 | 7.140 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2103.6423 0 -2103.6423 9534.3384 35 0 -2124.9622 0 -2124.9622 12971.472 Loop time of 0.267228 on 1 procs for 35 steps with 480 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 = -2103.64234137266 -2124.96018219718 -2124.9621762989 Force two-norm initial, final = 21.939908 0.13352375 Force max component initial, final = 4.4469157 0.012088917 Final line search alpha, max atom move = 1.0000000 0.012088917 Iterations, force evaluations = 35 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26351 | 0.26351 | 0.26351 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020398 | 0.0020398 | 0.0020398 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001677 | | | 0.63 Nlocal: 480.000 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776.00 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33604.0 ave 33604 max 33604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33604 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.141 | 7.141 | 7.141 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -2124.9622 0 -2124.9622 12971.472 5233.7049 44 0 -2125.2642 0 -2125.2642 -137.96084 5272.3304 Loop time of 0.0458295 on 1 procs for 9 steps with 480 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 = -2124.9621762989 -2125.26260037181 -2125.2641676668 Force two-norm initial, final = 83.488941 0.86101699 Force max component initial, final = 74.426113 0.57906276 Final line search alpha, max atom move = 0.00030944918 0.00017919049 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043837 | 0.043837 | 0.043837 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003272 | 0.0003272 | 0.0003272 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001665 | | | 3.63 Nlocal: 480.000 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3873.00 ave 3873 max 3873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33368.0 ave 33368 max 33368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33368 Ave neighs/atom = 69.516667 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 = 3 22 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) = 6.772 | 6.772 | 6.772 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2125.2642 0 -2125.2642 -137.96084 Loop time of 1.874e-06 on 1 procs for 0 steps with 480 atoms 106.7% 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 | | 1.874e-06 | | |100.00 Nlocal: 480.000 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3879.00 ave 3879 max 3879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33306.0 ave 33306 max 33306 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 = 33306 Ave neighs/atom = 69.387500 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) = 6.772 | 6.772 | 6.772 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 -2125.2642 -2125.2642 7.8665194 77.787338 8.6161072 -137.96084 -137.96084 -175.86861 -140.13422 -97.879684 2.1899911 286.35717 Loop time of 1.777e-06 on 1 procs for 0 steps with 480 atoms 225.1% 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 | | 1.777e-06 | | |100.00 Nlocal: 480.000 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3879.00 ave 3879 max 3879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33306.0 ave 33306 max 33306 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66612.0 ave 66612 max 66612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66612 Ave neighs/atom = 138.77500 Neighbor list builds = 0 Dangerous builds = 0 480 -2125.2641676668 eV 2.18999105723685 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00