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 -42.5358 0) to (52.0912 42.5358 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99505 5.24371 5.74814 Created 1756 atoms create_atoms CPU = 0.00077796 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99505 5.24371 5.74814 Created 1756 atoms create_atoms CPU = 0.000643969 secs 1756 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXrQeUq2/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXrQeUq2/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 = 18 29 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 70 atoms, new total = 3442 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 = 18 29 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) = 17.12 | 17.12 | 17.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15181.615 0 -15181.615 -3577.6959 33 0 -15247.702 0 -15247.702 -19787.375 Loop time of 1.3685 on 1 procs for 33 steps with 3442 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15181.6146603 -15247.6865917 -15247.7015095 Force two-norm initial, final = 31.2445 0.928848 Force max component initial, final = 5.01519 0.338173 Final line search alpha, max atom move = 0.420005 0.142034 Iterations, force evaluations = 33 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3603 | 1.3603 | 1.3603 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035729 | 0.0035729 | 0.0035729 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004589 | | | 0.34 Nlocal: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8216 ave 8216 max 8216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132500 ave 132500 max 132500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265000 ave 265000 max 265000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265000 Ave neighs/atom = 76.9901 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.14 | 17.14 | 17.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -15247.702 0 -15247.702 -19787.375 38209.208 38 0 -15249.198 0 -15249.198 -6166.5364 37910.353 Loop time of 0.134494 on 1 procs for 5 steps with 3442 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15247.7015095 -15249.1964989 -15249.1975396 Force two-norm initial, final = 538.511 4.07315 Force max component initial, final = 389.735 3.79981 Final line search alpha, max atom move = 7.88974e-05 0.000299795 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13282 | 0.13282 | 0.13282 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001361 | | | 1.01 Nlocal: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133504 ave 133504 max 133504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267008 ave 267008 max 267008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267008 Ave neighs/atom = 77.5735 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 = 18 29 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) = 16.02 | 16.02 | 16.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15249.198 0 -15249.198 -6166.5364 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3442 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: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8231 ave 8231 max 8231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133594 ave 133594 max 133594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267188 ave 267188 max 267188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267188 Ave neighs/atom = 77.6258 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) = 16.02 | 16.02 | 16.02 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 -15249.198 -15249.198 51.874651 85.071684 8.5904835 -6166.5364 -6166.5364 -20.664477 -18638.942 159.99789 2.3073618 1665.1254 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3442 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: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8231 ave 8231 max 8231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133594 ave 133594 max 133594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267188 ave 267188 max 267188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267188 Ave neighs/atom = 77.6258 Neighbor list builds = 0 Dangerous builds = 0 3442 -15249.1975396197 eV 2.30736179874392 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01