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 -49.8035 0) to (24.9 49.8035 3.52139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.984 3.984 3.52139 Created 402 atoms create_atoms CPU = 0.000241995 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.984 3.984 3.52139 Created 402 atoms create_atoms CPU = 0.000102997 secs 402 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 = 9 34 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 8 atoms, new total = 796 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 = 9 34 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) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3501.0095 0 -3501.0095 13450.562 15 0 -3528.4943 0 -3528.4943 -382.88995 Loop time of 0.270175 on 1 procs for 15 steps with 796 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 = -3501.0094502 -3528.49168845 -3528.4942722 Force two-norm initial, final = 42.1835 0.158866 Force max component initial, final = 12.6065 0.0173924 Final line search alpha, max atom move = 1 0.0173924 Iterations, force evaluations = 15 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26883 | 0.26883 | 0.26883 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005622 | | | 0.21 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5174 ave 5174 max 5174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31014 ave 31014 max 31014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62028 ave 62028 max 62028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62028 Ave neighs/atom = 77.9246 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -3528.4943 0 -3528.4943 -382.88995 8733.8099 16 0 -3528.4973 0 -3528.4973 752.79268 8728.4574 Loop time of 0.0357261 on 1 procs for 1 steps with 796 atoms 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3528.4942722 -3528.4942722 -3528.49731704 Force two-norm initial, final = 8.59648 5.49239 Force max component initial, final = 8.52655 5.44653 Final line search alpha, max atom move = 0.000117281 0.000638773 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035386 | 0.035386 | 0.035386 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000252 | | | 0.71 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5138 ave 5138 max 5138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31048 ave 31048 max 31048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62096 ave 62096 max 62096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62096 Ave neighs/atom = 78.0101 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 = 9 34 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) = 10.5 | 10.5 | 10.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3528.4973 0 -3528.4973 752.79268 Loop time of 1.90735e-06 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5138 ave 5138 max 5138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31060 ave 31060 max 31060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62120 ave 62120 max 62120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62120 Ave neighs/atom = 78.0402 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) = 10.5 | 10.5 | 10.5 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 -3528.4973 -3528.4973 24.902219 99.607043 3.5189201 752.79268 752.79268 999.84208 1132.0495 126.48644 2.3134038 222.15443 Loop time of 2.14577e-06 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5138 ave 5138 max 5138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31060 ave 31060 max 31060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62120 ave 62120 max 62120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62120 Ave neighs/atom = 78.0402 Neighbor list builds = 0 Dangerous builds = 0 796 -3528.49731703505 eV 2.31340382349805 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00