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 -67.3451 0) to (38.8797 67.3451 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73634 5.15181 6.09682 Created 1466 atoms create_atoms CPU = 0.000901937 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73634 5.15181 6.09682 Created 1466 atoms create_atoms CPU = 0.00085783 secs 1466 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXtzOJ5H/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 38 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/newton bin: standard Deleted 28 atoms, new total = 2904 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 = 11 38 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12850.459 0 -12850.459 101.05196 40 0 -12880.985 0 -12880.985 -8841.9124 Loop time of 0.941391 on 1 procs for 40 steps with 2904 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 = -12850.4587081 -12880.973582 -12880.9849706 Force two-norm initial, final = 23.6924 0.360628 Force max component initial, final = 3.60538 0.0410562 Final line search alpha, max atom move = 1 0.0410562 Iterations, force evaluations = 40 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92412 | 0.92412 | 0.92412 | 0.0 | 98.17 Neigh | 0.0055771 | 0.0055771 | 0.0055771 | 0.0 | 0.59 Comm | 0.0067158 | 0.0067158 | 0.0067158 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004973 | | | 0.53 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11721 ave 11721 max 11721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202628 ave 202628 max 202628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202628 Ave neighs/atom = 69.7755 Neighbor list builds = 1 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -12880.985 0 -12880.985 -8841.9124 31927.269 43 0 -12881.15 0 -12881.15 -4123.7301 31841.972 Loop time of 0.0648971 on 1 procs for 3 steps with 2904 atoms 107.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12880.9849706 -12881.1482591 -12881.1499983 Force two-norm initial, final = 161.695 0.373749 Force max component initial, final = 136.998 0.0378565 Final line search alpha, max atom move = 8.5959e-05 3.25411e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063311 | 0.063311 | 0.063311 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001191 | | | 1.84 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11719 ave 11719 max 11719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202610 ave 202610 max 202610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202610 Ave neighs/atom = 69.7693 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 38 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/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) = 8.373 | 8.373 | 8.373 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12881.15 0 -12881.15 -4123.7301 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11734 ave 11734 max 11734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202642 ave 202642 max 202642 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 = 202642 Ave neighs/atom = 69.7803 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) = 8.373 | 8.373 | 8.373 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 -12881.15 -12881.15 38.803801 134.69017 6.0924193 -4123.7301 -4123.7301 -0.57100226 -12368.716 -1.903433 2.2177951 827.36487 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2904 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 | | 1.192e-06 | | |100.00 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11734 ave 11734 max 11734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202642 ave 202642 max 202642 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405284 ave 405284 max 405284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405284 Ave neighs/atom = 139.561 Neighbor list builds = 0 Dangerous builds = 0 2904 -12881.1499982566 eV 2.21779506785182 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01