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 -46.7016 0) to (28.5966 46.7016 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.19938 5.3066 5.74814 Created 1079 atoms create_atoms CPU = 0.000544071 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.19938 5.3066 5.74814 Created 1079 atoms create_atoms CPU = 0.000418901 secs 1079 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUaniNF/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUaniNF/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 32 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 46 atoms, new total = 2112 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 32 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) = 14.19 | 14.19 | 14.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9375.288 0 -9375.288 4165.5071 12 0 -9386.1051 0 -9386.1051 3513.1711 Loop time of 0.327506 on 1 procs for 12 steps with 2112 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9375.28799663 -9386.09583841 -9386.10506145 Force two-norm initial, final = 22.08 0.218158 Force max component initial, final = 2.26736 0.0156418 Final line search alpha, max atom move = 1 0.0156418 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32536 | 0.32536 | 0.32536 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001148 | | | 0.35 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6015 ave 6015 max 6015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82416 ave 82416 max 82416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164832 ave 164832 max 164832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164832 Ave neighs/atom = 78.0455 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.19 | 14.19 | 14.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -9386.1051 0 -9386.1051 3513.1711 23030.038 13 0 -9386.106 0 -9386.106 3070.4259 23035.673 Loop time of 0.0320802 on 1 procs for 1 steps with 2112 atoms 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9386.10506145 -9386.10506145 -9386.10599513 Force two-norm initial, final = 10.486 1.10361 Force max component initial, final = 9.01847 0.947823 Final line search alpha, max atom move = 0.000110883 0.000105098 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031675 | 0.031675 | 0.031675 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003119 | | | 0.97 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6015 ave 6015 max 6015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82224 ave 82224 max 82224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164448 ave 164448 max 164448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164448 Ave neighs/atom = 77.8636 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 32 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) = 13.06 | 13.06 | 13.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9386.106 0 -9386.106 3070.4259 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6015 ave 6015 max 6015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82224 ave 82224 max 82224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164448 ave 164448 max 164448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164448 Ave neighs/atom = 77.8636 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) = 13.06 | 13.06 | 13.06 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 -9386.106 -9386.106 28.599219 93.403194 8.6235284 3070.4259 3070.4259 -65.928971 9240.9063 36.300385 2.3503075 639.99601 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6015 ave 6015 max 6015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82224 ave 82224 max 82224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164448 ave 164448 max 164448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164448 Ave neighs/atom = 77.8636 Neighbor list builds = 0 Dangerous builds = 0 2112 -9386.10599512949 eV 2.35030745018719 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00