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 -41.0534 0) to (20.525 41.0534 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8294 4.8294 3.52 Created 273 atoms create_atoms CPU = 0.000301123 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8294 4.8294 3.52 Created 273 atoms create_atoms CPU = 9.41753e-05 secs 273 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMjZjZM/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMjZjZM/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 = 7 28 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 7 atoms, new total = 539 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 = 7 28 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) = 11.06 | 11.06 | 11.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2362.8279 0 -2362.8279 8923.462 21 0 -2382.9523 0 -2382.9523 1817.3122 Loop time of 0.171365 on 1 procs for 21 steps with 539 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2362.82793597 -2382.95004315 -2382.95227601 Force two-norm initial, final = 48.8793 0.793197 Force max component initial, final = 13.436 0.337386 Final line search alpha, max atom move = 0.226081 0.0762767 Iterations, force evaluations = 21 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16954 | 0.16954 | 0.16954 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007598 | | | 0.44 Nlocal: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20858 ave 20858 max 20858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 77.3952 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.06 | 11.06 | 11.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -2382.9523 0 -2382.9523 1817.3122 5932.0409 22 0 -2382.9529 0 -2382.9529 2540.6387 5929.632 Loop time of 0.0127261 on 1 procs for 1 steps with 539 atoms 157.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2382.95227601 -2382.95227601 -2382.95294595 Force two-norm initial, final = 4.52802 0.817894 Force max component initial, final = 3.58582 0.338808 Final line search alpha, max atom move = 0.000278876 9.44854e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01248 | 0.01248 | 0.01248 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00018 | | | 1.41 Nlocal: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20892 ave 20892 max 20892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41784 ave 41784 max 41784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41784 Ave neighs/atom = 77.5213 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 = 7 28 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) = 9.932 | 9.932 | 9.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2382.9529 0 -2382.9529 2540.6387 Loop time of 1.19209e-06 on 1 procs for 0 steps with 539 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: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20892 ave 20892 max 20892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41784 ave 41784 max 41784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41784 Ave neighs/atom = 77.5213 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) = 9.932 | 9.932 | 9.932 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 -2382.9529 -2382.9529 20.520156 82.106843 3.5193926 2540.6387 2540.6387 6.1253873 7565.7756 50.01519 2.2533022 317.24687 Loop time of 9.53674e-07 on 1 procs for 0 steps with 539 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: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20892 ave 20892 max 20892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41784 ave 41784 max 41784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41784 Ave neighs/atom = 77.5213 Neighbor list builds = 0 Dangerous builds = 0 539 -2382.95294595115 eV 2.25330221808065 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00