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_Wagner_2007_Ni__SM_168413969663_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -56.7618 0) to (28.3791 56.7618 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.92942 3.92942 3.52 Created 522 atoms create_atoms CPU = 0.000192881 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.92942 3.92942 3.52 Created 522 atoms create_atoms CPU = 8.70228e-05 secs 522 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqHs5FA/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqHs5FA/Ni.meam with DATE: 2007-06-11 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 = 10 38 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 0 atoms, new total = 1044 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 = 10 38 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) = 12.13 | 12.13 | 12.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4529.8652 0 -4529.8652 35347.28 26 0 -4626.4542 0 -4626.4542 13960.014 Loop time of 0.341998 on 1 procs for 26 steps with 1044 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4529.86524238 -4626.45385964 -4626.45419505 Force two-norm initial, final = 62.1238 1.80714 Force max component initial, final = 9.68016 0.519098 Final line search alpha, max atom move = 0.0353536 0.018352 Iterations, force evaluations = 26 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33841 | 0.33841 | 0.33841 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020487 | 0.0020487 | 0.0020487 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001537 | | | 0.45 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5548 ave 5548 max 5548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41108 ave 41108 max 41108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82216 ave 82216 max 82216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82216 Ave neighs/atom = 78.751 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.13 | 12.13 | 12.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -4626.4542 0 -4626.4542 13960.014 11340.397 31 0 -4626.8195 0 -4626.8195 1060.1355 11420.092 Loop time of 0.0445101 on 1 procs for 5 steps with 1044 atoms 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4626.45419505 -4626.81828364 -4626.81952768 Force two-norm initial, final = 146.999 2.03098 Force max component initial, final = 107.242 0.657209 Final line search alpha, max atom move = 0.000370193 0.000243295 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043523 | 0.043523 | 0.043523 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007722 | | | 1.73 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5548 ave 5548 max 5548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40908 ave 40908 max 40908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81816 ave 81816 max 81816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81816 Ave neighs/atom = 78.3678 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 = 10 38 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) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4626.8195 0 -4626.8195 1060.1355 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5548 ave 5548 max 5548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40876 ave 40876 max 40876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81752 ave 81752 max 81752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81752 Ave neighs/atom = 78.3065 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) = 11.01 | 11.01 | 11.01 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 -4626.8195 -4626.8195 28.460403 113.52363 3.5346165 1060.1355 1060.1355 92.46688 3176.8259 -88.886224 2.2305469 237.76426 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5548 ave 5548 max 5548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40876 ave 40876 max 40876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81752 ave 81752 max 81752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81752 Ave neighs/atom = 78.3065 Neighbor list builds = 0 Dangerous builds = 0 1044 -4626.81952767995 eV 2.23054687229007 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00