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 -45.6279 0) to (26.3413 45.6279 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64456 5.43148 6.09682 Created 676 atoms create_atoms CPU = 0.000499964 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64456 5.43148 6.09682 Created 676 atoms create_atoms CPU = 0.000361919 secs 676 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXBaMaLh/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 = 8 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 24 atoms, new total = 1328 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 = 8 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) = 7.438 | 7.438 | 7.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5856.7921 0 -5856.7921 898.53958 59 0 -5880.9428 0 -5880.9428 -13086.301 Loop time of 0.494295 on 1 procs for 59 steps with 1328 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5856.79214165 -5880.9378625 -5880.94282619 Force two-norm initial, final = 18.3707 0.219496 Force max component initial, final = 3.75151 0.0151079 Final line search alpha, max atom move = 1 0.0151079 Iterations, force evaluations = 59 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48436 | 0.48436 | 0.48436 | 0.0 | 97.99 Neigh | 0.0024009 | 0.0024009 | 0.0024009 | 0.0 | 0.49 Comm | 0.0043094 | 0.0043094 | 0.0043094 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00322 | | | 0.65 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6505 ave 6505 max 6505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92288 ave 92288 max 92288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92288 Ave neighs/atom = 69.494 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.439 | 7.439 | 7.439 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -5880.9428 0 -5880.9428 -13086.301 14655.504 63 0 -5881.1196 0 -5881.1196 -6020.0094 14596.018 Loop time of 0.029537 on 1 procs for 4 steps with 1328 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5880.94282619 -5881.11836382 -5881.11960949 Force two-norm initial, final = 111.781 0.266095 Force max component initial, final = 96.2791 0.0294795 Final line search alpha, max atom move = 0.000135611 3.99775e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028606 | 0.028606 | 0.028606 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007229 | | | 2.45 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6554 ave 6554 max 6554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92544 ave 92544 max 92544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92544 Ave neighs/atom = 69.6867 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 = 8 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) = 7.07 | 7.07 | 7.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5881.1196 0 -5881.1196 -6020.0094 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6563 ave 6563 max 6563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92588 ave 92588 max 92588 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 = 92588 Ave neighs/atom = 69.7199 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) = 7.07 | 7.07 | 7.07 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 -5881.1196 -5881.1196 26.260095 91.255869 6.0908412 -6020.0094 -6020.0094 1.1506249 -18059.178 -2.0005724 2.2324607 769.40693 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6563 ave 6563 max 6563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92588 ave 92588 max 92588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185176 ave 185176 max 185176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185176 Ave neighs/atom = 139.44 Neighbor list builds = 0 Dangerous builds = 0 1328 -5881.11960948908 eV 2.23246070409316 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00