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_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -57.6284 0) to (40.7469 57.6284 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08163 5.59047 4.97803 Created 1080 atoms create_atoms CPU = 0.000852108 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08163 5.59047 4.97803 Created 1080 atoms create_atoms CPU = 0.000713825 secs 1080 atoms in group lower Displacing atoms ... 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 39 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 16 atoms, new total = 2144 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 39 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9414.9372 0 -9414.9372 23848.539 33 0 -9519.7804 0 -9519.7804 4561.2522 Loop time of 1.75113 on 1 procs for 33 steps with 2144 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9414.9371528 -9519.77135155 -9519.78039666 Force two-norm initial, final = 95.59 0.273645 Force max component initial, final = 12.7446 0.0254783 Final line search alpha, max atom move = 1 0.0254783 Iterations, force evaluations = 33 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.745 | 1.745 | 1.745 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031257 | 0.0031257 | 0.0031257 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002985 | | | 0.17 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7790 ave 7790 max 7790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83808 ave 83808 max 83808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167616 ave 167616 max 167616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167616 Ave neighs/atom = 78.1791 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -9519.7804 0 -9519.7804 4561.2522 23378.643 36 0 -9519.8713 0 -9519.8713 1094.8474 23421.232 Loop time of 0.155984 on 1 procs for 3 steps with 2144 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9519.78039666 -9519.8698996 -9519.87130293 Force two-norm initial, final = 101.423 0.285832 Force max component initial, final = 98.472 0.0543695 Final line search alpha, max atom move = 8.68647e-05 4.72279e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15475 | 0.15475 | 0.15475 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009608 | | | 0.62 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7763 ave 7763 max 7763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83712 ave 83712 max 83712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167424 ave 167424 max 167424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167424 Ave neighs/atom = 78.0896 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 39 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) 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) = 13.66 | 13.66 | 13.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9519.8713 0 -9519.8713 1094.8474 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7763 ave 7763 max 7763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83680 ave 83680 max 83680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167360 ave 167360 max 167360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167360 Ave neighs/atom = 78.0597 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) = 13.66 | 13.66 | 13.66 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 -9519.8713 -9519.8713 40.822701 115.25681 4.9778454 1094.8474 1094.8474 -2.4657258 3290.727 -3.7191149 2.342497 896.00756 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7763 ave 7763 max 7763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83680 ave 83680 max 83680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167360 ave 167360 max 167360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167360 Ave neighs/atom = 78.0597 Neighbor list builds = 0 Dangerous builds = 0 2144 -9519.87130293398 eV 2.34249699706132 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02