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_AsadiZaeemNouranian_2015_Ni__SM_078420412697_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 Created orthogonal box = (0 -70.6072 0) to (40.7631 70.6072 6.09923) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47563 5.62019 6.09923 Created 1610 atoms create_atoms CPU = 0.000689983 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47563 5.62019 6.09923 Created 1610 atoms create_atoms CPU = 0.000609875 secs 1610 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 48 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 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 48 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) = 17.74 | 17.74 | 17.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14113.331 0 -14113.331 2700.3531 66 0 -14160.571 0 -14160.571 -5799.9084 Loop time of 5.26274 on 1 procs for 66 steps with 3192 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 = -14113.3308379 -14160.5571357 -14160.5711782 Force two-norm initial, final = 60.7548 0.449627 Force max component initial, final = 12.6439 0.0627788 Final line search alpha, max atom move = 1 0.0627788 Iterations, force evaluations = 66 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2368 | 5.2368 | 5.2368 | 0.0 | 99.51 Neigh | 0.0095561 | 0.0095561 | 0.0095561 | 0.0 | 0.18 Comm | 0.0080748 | 0.0080748 | 0.0080748 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008271 | | | 0.16 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10200 ave 10200 max 10200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124078 ave 124078 max 124078 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248156 ave 248156 max 248156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248156 Ave neighs/atom = 77.7431 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.75 | 17.75 | 17.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -14160.571 0 -14160.571 -5799.9084 35109.184 68 0 -14160.67 0 -14160.67 -2154.6356 35039.901 Loop time of 0.179961 on 1 procs for 2 steps with 3192 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14160.5711782 -14160.6666342 -14160.6698634 Force two-norm initial, final = 137.518 4.94645 Force max component initial, final = 115.415 4.76967 Final line search alpha, max atom move = 4.31433e-05 0.000205779 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17884 | 0.17884 | 0.17884 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008709 | | | 0.48 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10233 ave 10233 max 10233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124130 ave 124130 max 124130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248260 ave 248260 max 248260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248260 Ave neighs/atom = 77.7757 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 48 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) = 16.62 | 16.62 | 16.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14160.67 0 -14160.67 -2154.6356 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: 10233 ave 10233 max 10233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124140 ave 124140 max 124140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248280 ave 248280 max 248280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248280 Ave neighs/atom = 77.782 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) = 16.62 | 16.62 | 16.62 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 -14160.67 -14160.67 40.734015 141.21441 6.0915332 -2154.6356 -2154.6356 217.93462 -6625.7742 -56.067208 2.2157879 1009.9145 Loop time of 1.19209e-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 | | 1.192e-06 | | |100.00 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10233 ave 10233 max 10233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124140 ave 124140 max 124140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248280 ave 248280 max 248280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248280 Ave neighs/atom = 77.782 Neighbor list builds = 0 Dangerous builds = 0 3192 -14160.6698633814 eV 2.21578785216675 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05