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 -44.8058 0) to (31.68 44.8058 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86667 6.08426 4.97803 Created 650 atoms create_atoms CPU = 0.000573158 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86667 6.08426 4.97803 Created 650 atoms create_atoms CPU = 0.00049901 secs 650 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXadu3ns/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 = 9 26 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 12 atoms, new total = 1288 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 = 9 26 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) = 7.383 | 7.383 | 7.383 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5685.9704 0 -5685.9704 4307.8321 68 0 -5717.7804 0 -5717.7804 -6673.6074 Loop time of 0.680203 on 1 procs for 68 steps with 1288 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 = -5685.97044847 -5717.77508432 -5717.78044382 Force two-norm initial, final = 24.5541 0.253168 Force max component initial, final = 5.58107 0.0209397 Final line search alpha, max atom move = 1 0.0209397 Iterations, force evaluations = 68 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66743 | 0.66743 | 0.66743 | 0.0 | 98.12 Neigh | 0.0024838 | 0.0024838 | 0.0024838 | 0.0 | 0.37 Comm | 0.0059824 | 0.0059824 | 0.0059824 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004311 | | | 0.63 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6872 ave 6872 max 6872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89884 ave 89884 max 89884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89884 Ave neighs/atom = 69.7857 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.383 | 7.383 | 7.383 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -5717.7804 0 -5717.7804 -6673.6074 14132.113 70 0 -5717.8193 0 -5717.8193 -3174.5025 14104.312 Loop time of 0.0156159 on 1 procs for 2 steps with 1288 atoms 128.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5717.78044382 -5717.81716493 -5717.81930914 Force two-norm initial, final = 53.6115 3.9281 Force max component initial, final = 46.3084 3.91911 Final line search alpha, max atom move = 8.90083e-05 0.000348833 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015123 | 0.015123 | 0.015123 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000365 | | | 2.34 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6850 ave 6850 max 6850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89848 ave 89848 max 89848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89848 Ave neighs/atom = 69.7578 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 = 9 26 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) = 7.015 | 7.015 | 7.015 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5717.8193 0 -5717.8193 -3174.5025 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6858 ave 6858 max 6858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89864 ave 89864 max 89864 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 = 89864 Ave neighs/atom = 69.7702 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) = 7.015 | 7.015 | 7.015 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 -5717.8193 -5717.8193 31.636266 89.611611 4.9751068 -3174.5025 -3174.5025 -6.9798352 -9961.4566 444.92888 2.2710953 457.63128 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6858 ave 6858 max 6858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89864 ave 89864 max 89864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179728 ave 179728 max 179728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179728 Ave neighs/atom = 139.54 Neighbor list builds = 0 Dangerous builds = 0 1288 -5717.81930913621 eV 2.27109534370305 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00