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 -70.5793 0) to (40.7469 70.5793 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47347 5.61797 6.09682 Created 1610 atoms create_atoms CPU = 0.0010519 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47347 5.61797 6.09682 Created 1610 atoms create_atoms CPU = 0.00104189 secs 1610 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX63R2L5/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 = 12 40 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 = 3192 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 = 12 40 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) = 8.836 | 8.836 | 8.836 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14126.882 0 -14126.882 265.58683 27 0 -14159.657 0 -14159.657 -6702.8608 Loop time of 0.629401 on 1 procs for 27 steps with 3192 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14126.8824605 -14159.6456701 -14159.6574305 Force two-norm initial, final = 25.2419 0.350536 Force max component initial, final = 4.30449 0.0334727 Final line search alpha, max atom move = 0.748489 0.025054 Iterations, force evaluations = 27 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61679 | 0.61679 | 0.61679 | 0.0 | 98.00 Neigh | 0.004421 | 0.004421 | 0.004421 | 0.0 | 0.70 Comm | 0.0046954 | 0.0046954 | 0.0046954 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003492 | | | 0.55 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12647 ave 12647 max 12647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222438 ave 222438 max 222438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222438 Ave neighs/atom = 69.6861 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.836 | 8.836 | 8.836 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -14159.657 0 -14159.657 -6702.8608 35067.572 29 0 -14159.785 0 -14159.785 -2604.05 34986.604 Loop time of 0.0388789 on 1 procs for 2 steps with 3192 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14159.6574305 -14159.7778728 -14159.7852525 Force two-norm initial, final = 154.466 2.34423 Force max component initial, final = 122.845 1.9044 Final line search alpha, max atom move = 3.19817e-05 6.09058e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037897 | 0.037897 | 0.037897 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007389 | | | 1.90 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12647 ave 12647 max 12647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222552 ave 222552 max 222552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222552 Ave neighs/atom = 69.7218 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 = 12 40 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) = 8.467 | 8.467 | 8.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14159.785 0 -14159.785 -2604.05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12647 ave 12647 max 12647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222576 ave 222576 max 222576 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 = 222576 Ave neighs/atom = 69.7293 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) = 8.467 | 8.467 | 8.467 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 -14159.785 -14159.785 40.707192 141.1586 6.0886822 -2604.05 -2604.05 87.124781 -7838.9727 -60.302081 2.1993492 1005.5076 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3192 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 | | 1.907e-06 | | |100.00 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12647 ave 12647 max 12647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222576 ave 222576 max 222576 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445152 ave 445152 max 445152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445152 Ave neighs/atom = 139.459 Neighbor list builds = 0 Dangerous builds = 0 3192 -14159.7852524748 eV 2.1993491663651 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00