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 -60.1533 0) to (30.0749 60.1533 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.53183 4.53183 3.52 Created 586 atoms create_atoms CPU = 0.000221968 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.53183 4.53183 3.52 Created 586 atoms create_atoms CPU = 0.000108957 secs 586 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXV2czKl/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 16 atoms, new total = 1156 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) = 7.37 | 7.37 | 7.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5113.8895 0 -5113.8895 -1315.0366 54 0 -5124.1977 0 -5124.1977 -8767.0331 Loop time of 0.507989 on 1 procs for 54 steps with 1156 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5113.88946266 -5124.19310079 -5124.19774296 Force two-norm initial, final = 11.5697 0.218084 Force max component initial, final = 2.78866 0.0169332 Final line search alpha, max atom move = 1 0.0169332 Iterations, force evaluations = 54 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49889 | 0.49889 | 0.49889 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058267 | 0.0058267 | 0.0058267 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003271 | | | 0.64 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80162 ave 80162 max 80162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80162 Ave neighs/atom = 69.3443 Neighbor list builds = 0 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.37 | 7.37 | 7.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -5124.1977 0 -5124.1977 -8767.0331 12736.094 57 0 -5124.3068 0 -5124.3068 -2301.1116 12689.298 Loop time of 0.0271399 on 1 procs for 3 steps with 1156 atoms 110.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5124.19774296 -5124.30446066 -5124.3068358 Force two-norm initial, final = 81.7551 0.39991 Force max component initial, final = 61.0062 0.242603 Final line search alpha, max atom move = 0.000215509 5.22832e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026076 | 0.026076 | 0.026076 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008032 | | | 2.96 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80430 ave 80430 max 80430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80430 Ave neighs/atom = 69.5761 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) = 7.002 | 7.002 | 7.002 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5124.3068 0 -5124.3068 -2301.1116 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1156 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80432 ave 80432 max 80432 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 = 80432 Ave neighs/atom = 69.5779 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) = 7.002 | 7.002 | 7.002 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 -5124.3068 -5124.3068 30.041286 120.30661 3.5109899 -2301.1116 -2301.1116 -30.597351 -6847.7834 -24.954017 2.194483 443.21 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1156 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80432 ave 80432 max 80432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160864 ave 160864 max 160864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160864 Ave neighs/atom = 139.156 Neighbor list builds = 0 Dangerous builds = 0 1156 -5124.30683580133 eV 2.19448302442168 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00