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 -35.9006 0) to (31.0878 35.9006 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57986 5.52263 6.09682 Created 627 atoms create_atoms CPU = 0.000328064 secs 627 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57986 5.52263 6.09682 Created 628 atoms create_atoms CPU = 0.000209093 secs 628 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 = 11 24 3 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 21 atoms, new total = 1234 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 = 11 24 3 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) = 12.6 | 12.6 | 12.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5404.5076 0 -5404.5076 15363.58 55 0 -5460.535 0 -5460.535 -7563.2229 Loop time of 1.507 on 1 procs for 55 steps with 1234 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5404.50757602 -5460.53021585 -5460.5349694 Force two-norm initial, final = 85.605 0.216896 Force max component initial, final = 16.652 0.035575 Final line search alpha, max atom move = 1 0.035575 Iterations, force evaluations = 55 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4986 | 1.4986 | 1.4986 | 0.0 | 99.44 Neigh | 0.002475 | 0.002475 | 0.002475 | 0.0 | 0.16 Comm | 0.0028965 | 0.0028965 | 0.0028965 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003022 | | | 0.20 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47870 ave 47870 max 47870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95740 ave 95740 max 95740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95740 Ave neighs/atom = 77.5851 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -5460.535 0 -5460.535 -7563.2229 13608.967 58 0 -5460.6325 0 -5460.6325 -2072.3777 13568.718 Loop time of 0.0806198 on 1 procs for 3 steps with 1234 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5460.5349694 -5460.63054046 -5460.63245198 Force two-norm initial, final = 82.9361 2.36681 Force max component initial, final = 75.0659 2.0491 Final line search alpha, max atom move = 0.000124627 0.000255373 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080042 | 0.080042 | 0.080042 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004623 | | | 0.57 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47877 ave 47877 max 47877 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95754 ave 95754 max 95754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95754 Ave neighs/atom = 77.5964 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 = 11 24 3 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) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5460.6325 0 -5460.6325 -2072.3777 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1234 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: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47889 ave 47889 max 47889 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95778 ave 95778 max 95778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95778 Ave neighs/atom = 77.6159 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) = 11.48 | 11.48 | 11.48 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 -5460.6325 -5460.6325 31.069275 71.801235 6.0824114 -2072.3777 -2072.3777 241.8107 -6595.0617 136.11783 2.2462472 887.56033 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1234 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 | | 2.146e-06 | | |100.00 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47889 ave 47889 max 47889 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95778 ave 95778 max 95778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95778 Ave neighs/atom = 77.6159 Neighbor list builds = 0 Dangerous builds = 0 1234 -5460.63245197763 eV 2.24624720004229 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01