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 -69.7235 0) to (42.6946 69.7235 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93747 4.98 5.75041 Created 2358 atoms create_atoms CPU = 0.000982046 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93747 4.98 5.75041 Created 2358 atoms create_atoms CPU = 0.000838995 secs 2358 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 = 15 47 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 48 atoms, new total = 4668 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 = 15 47 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) = 19.77 | 19.77 | 19.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20632.703 0 -20632.703 3207.9595 90 0 -20710.406 0 -20710.406 -6000.7072 Loop time of 10.2868 on 1 procs for 90 steps with 4668 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 = -20632.7025959 -20710.3856924 -20710.4063292 Force two-norm initial, final = 77.0257 0.644514 Force max component initial, final = 11.6445 0.0963578 Final line search alpha, max atom move = 1 0.0963578 Iterations, force evaluations = 90 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013329 | 0.013329 | 0.013329 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01653 | | | 0.16 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10945 ave 10945 max 10945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181092 ave 181092 max 181092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362184 ave 362184 max 362184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362184 Ave neighs/atom = 77.5887 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.79 | 19.79 | 19.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -20710.406 0 -20710.406 -6000.7072 51353.765 93 0 -20710.67 0 -20710.67 -885.26686 51211.321 Loop time of 0.368103 on 1 procs for 3 steps with 4668 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20710.4063292 -20710.6704038 -20710.6704184 Force two-norm initial, final = 269.038 1.34398 Force max component initial, final = 202.304 1.14928 Final line search alpha, max atom move = 0.00237289 0.00272713 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36611 | 0.36611 | 0.36611 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001613 | | | 0.44 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10519 ave 10519 max 10519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181632 ave 181632 max 181632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363264 ave 363264 max 363264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363264 Ave neighs/atom = 77.8201 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 = 15 47 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) = 18.66 | 18.66 | 18.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20710.67 0 -20710.67 -885.26686 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10519 ave 10519 max 10519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181680 ave 181680 max 181680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363360 ave 363360 max 363360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363360 Ave neighs/atom = 77.8406 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) = 18.66 | 18.66 | 18.66 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 -20710.67 -20710.67 42.638618 139.44704 8.6129821 -885.26686 -885.26686 35.908877 -2695.7928 4.083343 2.1792322 1692.0851 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10519 ave 10519 max 10519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181680 ave 181680 max 181680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363360 ave 363360 max 363360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363360 Ave neighs/atom = 77.8406 Neighbor list builds = 0 Dangerous builds = 0 4668 -20710.6704184121 eV 2.17923220677133 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11