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 -70.575780 0.0000000) to (40.746946 70.575780 6.0968188) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4734703 5.6179726 6.0968188 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -70.575780 0.0000000) to (40.746946 70.575780 6.0968188) create_atoms CPU = 0.011 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4734703 5.6179726 6.0968188 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -70.575780 0.0000000) to (40.746946 70.575780 6.0968188) create_atoms CPU = 0.011 seconds 1610 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX1FHDHD/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 = 12 40 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 = 3216 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 = 12 40 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) = 8.836 | 8.836 | 8.836 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14166.607 0 -14166.607 3699.4169 97 0 -14266.352 0 -14266.352 5957.3273 Loop time of 10.2675 on 1 procs for 97 steps with 3216 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 = -14166.6073238519 -14266.3401664914 -14266.3524597341 Force two-norm initial, final = 38.137078 0.37469673 Force max component initial, final = 5.3454925 0.060412317 Final line search alpha, max atom move = 1.0000000 0.060412317 Iterations, force evaluations = 97 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.064 | 10.064 | 10.064 | 0.0 | 98.02 Neigh | 0.086108 | 0.086108 | 0.086108 | 0.0 | 0.84 Comm | 0.058622 | 0.058622 | 0.058622 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05848 | | | 0.57 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12722.0 ave 12722 max 12722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224538.0 ave 224538 max 224538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224538 Ave neighs/atom = 69.819030 Neighbor list builds = 3 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.836 | 8.836 | 8.836 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -14266.352 0 -14266.352 5957.3273 35065.823 102 0 -14266.856 0 -14266.856 -50.398238 35183.773 Loop time of 0.46634 on 1 procs for 5 steps with 3216 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 = -14266.3524597341 -14266.8551277663 -14266.8557946332 Force two-norm initial, final = 282.53808 3.5402522 Force max component initial, final = 260.79097 3.2647121 Final line search alpha, max atom move = 0.00011174490 0.00036481492 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45547 | 0.45547 | 0.45547 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022724 | 0.0022724 | 0.0022724 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008598 | | | 1.84 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12724.0 ave 12724 max 12724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224556.0 ave 224556 max 224556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224556 Ave neighs/atom = 69.824627 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 = 12 40 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) = 8.467 | 8.467 | 8.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14266.856 0 -14266.856 -50.398238 Loop time of 6.2114e-05 on 1 procs for 0 steps with 3216 atoms 95.0% 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 | | 6.211e-05 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12724.0 ave 12724 max 12724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224476.0 ave 224476 max 224476 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 = 224476 Ave neighs/atom = 69.799751 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) = 8.467 | 8.467 | 8.467 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 -14266.856 -14266.856 40.760945 141.69295 6.0918602 -50.398238 -50.398238 -148.71748 -42.438846 39.961615 2.1873441 995.14922 Loop time of 7.448e-06 on 1 procs for 0 steps with 3216 atoms 241.7% 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 | | 7.448e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12724.0 ave 12724 max 12724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224476.0 ave 224476 max 224476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448952.0 ave 448952 max 448952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448952 Ave neighs/atom = 139.59950 Neighbor list builds = 0 Dangerous builds = 0 3216 -14266.8557946332 eV 2.18734409195783 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11