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 -70.5793 0) to (40.7469 70.5793 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47347 5.61797 6.09682 Created 1610 atoms create_atoms CPU = 0.00117612 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47347 5.61797 6.09682 Created 1610 atoms create_atoms CPU = 0.000967026 secs 1610 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQD3LmE/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQD3LmE/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 = 14 48 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 30 atoms, new total = 3190 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 = 14 48 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) = 17.4 | 17.4 | 17.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14079.561 0 -14079.561 3224.3775 19 0 -14132.227 0 -14132.227 -1607.0238 Loop time of 0.795339 on 1 procs for 19 steps with 3190 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14079.5612281 -14132.2261311 -14132.226752 Force two-norm initial, final = 70.5081 2.29411 Force max component initial, final = 15.0423 0.513987 Final line search alpha, max atom move = 0.131606 0.0676437 Iterations, force evaluations = 19 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79059 | 0.79059 | 0.79059 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002617 | | | 0.33 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8691 ave 8691 max 8691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123648 ave 123648 max 123648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247296 ave 247296 max 247296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247296 Ave neighs/atom = 77.5223 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.41 | 17.41 | 17.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -14132.227 0 -14132.227 -1607.0238 35067.572 20 0 -14132.236 0 -14132.236 -543.52062 35046.669 Loop time of 0.05269 on 1 procs for 1 steps with 3190 atoms 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14132.226752 -14132.226752 -14132.2356341 Force two-norm initial, final = 40.4943 4.47656 Force max component initial, final = 35.0884 3.35514 Final line search alpha, max atom move = 2.84995e-05 9.56198e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052125 | 0.052125 | 0.052125 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004382 | | | 0.83 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8726 ave 8726 max 8726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123722 ave 123722 max 123722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247444 ave 247444 max 247444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247444 Ave neighs/atom = 77.5687 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 = 14 48 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) = 16.29 | 16.29 | 16.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14132.236 0 -14132.236 -543.52062 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3190 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: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8732 ave 8732 max 8732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123726 ave 123726 max 123726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247452 ave 247452 max 247452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247452 Ave neighs/atom = 77.5712 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) = 16.29 | 16.29 | 16.29 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 -14132.236 -14132.236 40.738103 141.1586 6.0945072 -543.52062 -543.52062 153.34867 -1698.4922 -85.418358 2.2964851 1184.1432 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3190 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: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8732 ave 8732 max 8732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123726 ave 123726 max 123726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247452 ave 247452 max 247452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247452 Ave neighs/atom = 77.5712 Neighbor list builds = 0 Dangerous builds = 0 3190 -14132.2356341397 eV 2.29648508858082 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01