LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) 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 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -37.9151 0) to (18.9558 37.9151 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57553 4.57553 3.52 Created 234 atoms create_atoms CPU = 0.000231981 secs 234 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57553 4.57553 3.52 Created 234 atoms create_atoms CPU = 9.10759e-05 secs 234 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX7mLrHr/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 22 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/newton bin: standard Deleted 12 atoms, new total = 456 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 22 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.075 | 7.075 | 7.075 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2011.0338 0 -2011.0338 -3378.1299 36 0 -2016.4256 0 -2016.4256 -14419.87 Loop time of 0.130774 on 1 procs for 36 steps with 456 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2011.03378269 -2016.42355941 -2016.4255736 Force two-norm initial, final = 8.64743 0.150357 Force max component initial, final = 2.32426 0.0182456 Final line search alpha, max atom move = 1 0.0182456 Iterations, force evaluations = 36 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12813 | 0.12813 | 0.12813 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016558 | 0.0016558 | 0.0016558 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009849 | | | 0.75 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31398 ave 31398 max 31398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31398 Ave neighs/atom = 68.8553 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.076 | 7.076 | 7.076 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -2016.4256 0 -2016.4256 -14419.87 5059.7178 42 0 -2016.552 0 -2016.552 -2995.2184 5026.3042 Loop time of 0.0206978 on 1 procs for 6 steps with 456 atoms 144.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2016.4255736 -2016.55160502 -2016.55199204 Force two-norm initial, final = 54.5775 2.58117 Force max component initial, final = 41.3282 2.0124 Final line search alpha, max atom move = 0.0769174 0.154789 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019678 | 0.019678 | 0.019678 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007713 | | | 3.73 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4309 ave 4309 max 4309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31592 ave 31592 max 31592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31592 Ave neighs/atom = 69.2807 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 22 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/newton 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) = 6.707 | 6.707 | 6.707 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2016.552 0 -2016.552 -2995.2184 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4309 ave 4309 max 4309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31592 ave 31592 max 31592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31592 Ave neighs/atom = 69.2807 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) = 6.707 | 6.707 | 6.707 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 -2016.552 -2016.552 18.923407 75.83016 3.5027366 -2995.2184 -2995.2184 511.95274 -10135.931 638.32311 2.2053976 287.55324 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4309 ave 4309 max 4309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31592 ave 31592 max 31592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63184 ave 63184 max 63184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63184 Ave neighs/atom = 138.561 Neighbor list builds = 0 Dangerous builds = 0 456 -2016.55199203765 eV 2.20539760419873 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00