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 -45.6279 0) to (26.3413 45.6279 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64456 5.43148 6.09682 Created 676 atoms create_atoms CPU = 0.000488043 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64456 5.43148 6.09682 Created 676 atoms create_atoms CPU = 0.000427008 secs 676 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXz8NAc9/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXz8NAc9/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 = 9 31 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 20 atoms, new total = 1332 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 31 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) = 13.24 | 13.24 | 13.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5843.1747 0 -5843.1747 9724.4278 13 0 -5885.3426 0 -5885.3426 2857.0817 Loop time of 0.225514 on 1 procs for 13 steps with 1332 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5843.17474561 -5885.34245018 -5885.34264243 Force two-norm initial, final = 70.029 2.59112 Force max component initial, final = 14.9226 0.73868 Final line search alpha, max atom move = 0.164824 0.121752 Iterations, force evaluations = 13 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22386 | 0.22386 | 0.22386 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008612 | | | 0.38 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5217 ave 5217 max 5217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51620 ave 51620 max 51620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103240 ave 103240 max 103240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103240 Ave neighs/atom = 77.5075 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -5885.3426 0 -5885.3426 2857.0817 14655.504 15 0 -5885.3534 0 -5885.3534 2166.1238 14661.118 Loop time of 0.049181 on 1 procs for 2 steps with 1332 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5885.34264243 -5885.35233281 -5885.35336476 Force two-norm initial, final = 23.2843 2.74517 Force max component initial, final = 22.612 0.971287 Final line search alpha, max atom move = 0.000137826 0.000133869 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04841 | 0.04841 | 0.04841 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006173 | | | 1.26 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5184 ave 5184 max 5184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51516 ave 51516 max 51516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103032 ave 103032 max 103032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103032 Ave neighs/atom = 77.3514 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 31 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) = 12.12 | 12.12 | 12.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5885.3534 0 -5885.3534 2166.1238 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5184 ave 5184 max 5184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51512 ave 51512 max 51512 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103024 ave 103024 max 103024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103024 Ave neighs/atom = 77.3453 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) = 12.12 | 12.12 | 12.12 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 -5885.3534 -5885.3534 26.329524 91.255869 6.1018745 2166.1238 2166.1238 106.09558 6403.3919 -11.11624 2.2828206 816.02441 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5184 ave 5184 max 5184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51512 ave 51512 max 51512 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103024 ave 103024 max 103024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103024 Ave neighs/atom = 77.3453 Neighbor list builds = 0 Dangerous builds = 0 1332 -5885.35336475698 eV 2.28282056516915 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00