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 -60.5639 0) to (30.2802 60.5639 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9103 4.9103 3.52 Created 594 atoms create_atoms CPU = 0.000334978 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9103 4.9103 3.52 Created 594 atoms create_atoms CPU = 0.000181913 secs 594 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXaoNNNZ/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 34 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 8 atoms, new total = 1180 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 34 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) = 7.379 | 7.379 | 7.379 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5206.1952 0 -5206.1952 5823.6765 72 0 -5235.9805 0 -5235.9805 -150.76442 Loop time of 0.546591 on 1 procs for 72 steps with 1180 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5206.19523053 -5235.97599288 -5235.98046155 Force two-norm initial, final = 20.0286 0.218136 Force max component initial, final = 5.11574 0.0164068 Final line search alpha, max atom move = 1 0.0164068 Iterations, force evaluations = 72 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53319 | 0.53319 | 0.53319 | 0.0 | 97.55 Neigh | 0.0023949 | 0.0023949 | 0.0023949 | 0.0 | 0.44 Comm | 0.0071673 | 0.0071673 | 0.0071673 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003837 | | | 0.70 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9544 ave 9544 max 9544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82372 ave 82372 max 82372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82372 Ave neighs/atom = 69.8068 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.379 | 7.379 | 7.379 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -5235.9805 0 -5235.9805 -150.76442 12910.556 75 0 -5236.0065 0 -5236.0065 398.96113 12906.554 Loop time of 0.0273821 on 1 procs for 3 steps with 1180 atoms 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5235.98046155 -5236.00517719 -5236.00648766 Force two-norm initial, final = 26.5161 0.388502 Force max component initial, final = 25.6881 0.305473 Final line search alpha, max atom move = 0.000108085 3.30172e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026261 | 0.026261 | 0.026261 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008132 | | | 2.97 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9506 ave 9506 max 9506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82366 ave 82366 max 82366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82366 Ave neighs/atom = 69.8017 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 34 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) = 7.01 | 7.01 | 7.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5236.0065 0 -5236.0065 398.96113 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1180 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: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9506 ave 9506 max 9506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82376 ave 82376 max 82376 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 = 82376 Ave neighs/atom = 69.8102 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) = 7.01 | 7.01 | 7.01 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 -5236.0065 -5236.0065 30.229838 121.12778 3.5247695 398.96113 398.96113 9.1460915 1149.7655 37.971777 2.2267731 300.68765 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1180 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: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9506 ave 9506 max 9506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82376 ave 82376 max 82376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164752 ave 164752 max 164752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164752 Ave neighs/atom = 139.62 Neighbor list builds = 0 Dangerous builds = 0 1180 -5236.00648766046 eV 2.22677311385754 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00