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 -66.445 0) to (33.2207 66.445 3.52139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85247 4.85247 3.52139 Created 714 atoms create_atoms CPU = 0.00026083 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85247 4.85247 3.52139 Created 714 atoms create_atoms CPU = 0.000156879 secs 714 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 = 12 45 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 12 atoms, new total = 1416 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 = 12 45 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) = 13.26 | 13.26 | 13.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6251.8058 0 -6251.8058 6630.7163 67 0 -6283.5758 0 -6283.5758 -3112.1823 Loop time of 2.27684 on 1 procs for 67 steps with 1416 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6251.80584358 -6283.5703502 -6283.57578179 Force two-norm initial, final = 41.4176 0.280142 Force max component initial, final = 10.2296 0.0605535 Final line search alpha, max atom move = 1 0.0605535 Iterations, force evaluations = 67 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2665 | 2.2665 | 2.2665 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057864 | 0.0057864 | 0.0057864 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004502 | | | 0.20 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55034 ave 55034 max 55034 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110068 ave 110068 max 110068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110068 Ave neighs/atom = 77.7316 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -6283.5758 0 -6283.5758 -3112.1823 15545.906 69 0 -6283.611 0 -6283.611 263.7699 15517.571 Loop time of 0.102562 on 1 procs for 2 steps with 1416 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6283.57578179 -6283.61085858 -6283.61095745 Force two-norm initial, final = 54.6871 0.28055 Force max component initial, final = 40.8532 0.0514812 Final line search alpha, max atom move = 0.00082761 4.26064e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10165 | 0.10165 | 0.10165 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006964 | | | 0.68 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55064 ave 55064 max 55064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110128 ave 110128 max 110128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110128 Ave neighs/atom = 77.774 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 = 12 45 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) = 12.14 | 12.14 | 12.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6283.611 0 -6283.611 263.7699 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55064 ave 55064 max 55064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110128 ave 110128 max 110128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110128 Ave neighs/atom = 77.774 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) = 12.14 | 12.14 | 12.14 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 -6283.611 -6283.611 33.191561 132.89002 3.5180639 263.7699 263.7699 -4.4301521 792.33472 3.4051229 2.2228968 453.45774 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55064 ave 55064 max 55064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110128 ave 110128 max 110128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110128 Ave neighs/atom = 77.774 Neighbor list builds = 0 Dangerous builds = 0 1416 -6283.61095745217 eV 2.22289678163751 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02