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 -41.6527 0) to (51.0096 41.6527 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82967 5.3549 5.74814 Created 1691 atoms create_atoms CPU = 0.000813007 secs 1691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82967 5.3549 5.74814 Created 1691 atoms create_atoms CPU = 0.000688076 secs 1691 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXt3xkph/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 = 15 24 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/newton bin: standard Deleted 70 atoms, new total = 3312 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 = 15 24 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.674 | 8.674 | 8.674 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14587.233 0 -14587.233 1394.8566 69 0 -14669.677 0 -14669.677 -18347.825 Loop time of 1.70806 on 1 procs for 69 steps with 3312 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14587.2325765 -14669.6656074 -14669.6773664 Force two-norm initial, final = 32.6019 0.355882 Force max component initial, final = 3.4093 0.0206464 Final line search alpha, max atom move = 1 0.0206464 Iterations, force evaluations = 69 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6854 | 1.6854 | 1.6854 | 0.0 | 98.68 Neigh | 0.0064099 | 0.0064099 | 0.0064099 | 0.0 | 0.38 Comm | 0.0075889 | 0.0075889 | 0.0075889 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008622 | | | 0.50 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9981 ave 9981 max 9981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230359 ave 230359 max 230359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230359 Ave neighs/atom = 69.5528 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.677 | 8.677 | 8.677 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -14669.677 0 -14669.677 -18347.825 36639.03 74 0 -14670.868 0 -14670.868 -6060.5885 36379.289 Loop time of 0.121125 on 1 procs for 5 steps with 3312 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14669.6773664 -14670.8677041 -14670.8677145 Force two-norm initial, final = 472.609 1.15357 Force max component initial, final = 340.897 1.0273 Final line search alpha, max atom move = 0.00516731 0.00530838 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11858 | 0.11858 | 0.11858 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002083 | | | 1.72 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9956 ave 9956 max 9956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231192 ave 231192 max 231192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231192 Ave neighs/atom = 69.8043 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 = 15 24 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/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) = 8.308 | 8.308 | 8.308 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14670.868 0 -14670.868 -6060.5885 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9981 ave 9981 max 9981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231276 ave 231276 max 231276 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 = 231276 Ave neighs/atom = 69.8297 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) = 8.308 | 8.308 | 8.308 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 -14670.868 -14670.868 50.825364 83.305443 8.59212 -6060.5885 -6060.5885 12.412276 -18239.263 45.085423 2.3215683 1635.4389 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9981 ave 9981 max 9981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231276 ave 231276 max 231276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462552 ave 462552 max 462552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462552 Ave neighs/atom = 139.659 Neighbor list builds = 0 Dangerous builds = 0 3312 -14670.8677144539 eV 2.32156834388311 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02