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 -42.5527 0) to (52.1118 42.5527 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99703 5.24578 5.75041 Created 1754 atoms create_atoms CPU = 0.000791073 secs 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99703 5.24578 5.75041 Created 1754 atoms create_atoms CPU = 0.000614882 secs 1754 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 = 18 29 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 52 atoms, new total = 3456 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 = 18 29 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) = 17.19 | 17.19 | 17.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15241.395 0 -15241.395 -760.54749 66 0 -15324.124 0 -15324.124 -16976.794 Loop time of 5.39427 on 1 procs for 66 steps with 3456 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15241.3945437 -15324.1086685 -15324.1236443 Force two-norm initial, final = 59.5532 0.481859 Force max component initial, final = 9.79876 0.0650453 Final line search alpha, max atom move = 1 0.0650453 Iterations, force evaluations = 66 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3607 | 5.3607 | 5.3607 | 0.0 | 99.38 Neigh | 0.018063 | 0.018063 | 0.018063 | 0.0 | 0.33 Comm | 0.0068092 | 0.0068092 | 0.0068092 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008684 | | | 0.16 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8227 ave 8227 max 8227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134405 ave 134405 max 134405 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268810 ave 268810 max 268810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268810 Ave neighs/atom = 77.7807 Neighbor list builds = 2 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) = 17.21 | 17.21 | 17.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -15324.124 0 -15324.124 -16976.794 38254.548 71 0 -15325.297 0 -15325.297 -4638.9651 37994.829 Loop time of 0.383943 on 1 procs for 5 steps with 3456 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15324.1236443 -15325.2974018 -15325.2974792 Force two-norm initial, final = 485.902 0.599225 Force max component initial, final = 349.469 0.161722 Final line search alpha, max atom move = 0.000519231 8.39712e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38155 | 0.38155 | 0.38155 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00198 | | | 0.52 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8219 ave 8219 max 8219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134404 ave 134404 max 134404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268808 ave 268808 max 268808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268808 Ave neighs/atom = 77.7801 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 = 18 29 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) = 16.09 | 16.09 | 16.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15325.297 0 -15325.297 -4638.9651 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8219 ave 8219 max 8219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134530 ave 134530 max 134530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269060 ave 269060 max 269060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269060 Ave neighs/atom = 77.853 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) = 16.09 | 16.09 | 16.09 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 -15325.297 -15325.297 51.933142 85.10532 8.59653 -4638.9651 -4638.9651 0.39670586 -13910.495 -6.7965622 2.2037509 1453.7391 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8219 ave 8219 max 8219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134530 ave 134530 max 134530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269060 ave 269060 max 269060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269060 Ave neighs/atom = 77.853 Neighbor list builds = 0 Dangerous builds = 0 3456 -15325.2974792175 eV 2.20375094648063 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06