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 -63.360000 0.0000000) to (44.802285 63.360000 4.9780317) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0842610 5.8666666 4.9780317 Created 1295 atoms using lattice units in orthogonal box = (0.0000000 -63.360000 0.0000000) to (44.802285 63.360000 4.9780317) create_atoms CPU = 0.011 seconds 1295 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0842610 5.8666666 4.9780317 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -63.360000 0.0000000) to (44.802285 63.360000 4.9780317) create_atoms CPU = 0.010 seconds 1299 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXBirJgt/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 = 13 36 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 10 atoms, new total = 2584 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 = 13 36 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) = 8.216 | 8.216 | 8.216 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11380.425 0 -11380.425 3511.3926 82 0 -11466.136 0 -11466.136 -2698.4551 Loop time of 7.18645 on 1 procs for 82 steps with 2584 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 = -11380.4247455767 -11466.126193809 -11466.1361450447 Force two-norm initial, final = 34.362471 0.33141106 Force max component initial, final = 5.5511025 0.054043413 Final line search alpha, max atom move = 0.81144729 0.043853381 Iterations, force evaluations = 82 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0576 | 7.0576 | 7.0576 | 0.0 | 98.21 Neigh | 0.042449 | 0.042449 | 0.042449 | 0.0 | 0.59 Comm | 0.04528 | 0.04528 | 0.04528 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04117 | | | 0.57 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12486.0 ave 12486 max 12486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180945.0 ave 180945 max 180945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180945 Ave neighs/atom = 70.025155 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.229 | 8.229 | 8.229 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -11466.136 0 -11466.136 -2698.4551 28262.006 86 0 -11466.401 0 -11466.401 38.404666 28218.14 Loop time of 0.327794 on 1 procs for 4 steps with 2584 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 = -11466.1361450447 -11466.4007141129 -11466.4009089438 Force two-norm initial, final = 162.61862 1.2567352 Force max component initial, final = 148.90617 0.87924045 Final line search alpha, max atom move = 0.00038168918 0.00033559657 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31932 | 0.31932 | 0.31932 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019515 | 0.0019515 | 0.0019515 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006527 | | | 1.99 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12430.0 ave 12430 max 12430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180993.0 ave 180993 max 180993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180993 Ave neighs/atom = 70.043731 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 = 13 36 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) = 7.860 | 7.860 | 7.860 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11466.401 0 -11466.401 38.404666 Loop time of 6.535e-06 on 1 procs for 0 steps with 2584 atoms 183.6% 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 | | 6.535e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12425.0 ave 12425 max 12425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181053.0 ave 181053 max 181053 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 = 181053 Ave neighs/atom = 70.066950 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) = 7.860 | 7.860 | 7.860 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 -11466.401 -11466.401 44.874961 126.3454 4.9769681 38.404666 38.404666 30.291674 35.011261 49.911064 2.2984688 1015.6527 Loop time of 6.926e-06 on 1 procs for 0 steps with 2584 atoms 274.3% 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 | | 6.926e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12425.0 ave 12425 max 12425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181053.0 ave 181053 max 181053 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362106.0 ave 362106 max 362106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362106 Ave neighs/atom = 140.13390 Neighbor list builds = 0 Dangerous builds = 0 2584 -11466.4009089438 eV 2.29846875819642 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08