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 -49.7838 0) to (24.8902 49.7838 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.98243 3.98243 3.52 Created 402 atoms create_atoms CPU = 0.000266075 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.98243 3.98243 3.52 Created 402 atoms create_atoms CPU = 0.000108004 secs 402 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQJ1sKv/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQJ1sKv/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 34 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 0 atoms, new total = 804 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 34 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) = 11.64 | 11.64 | 11.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3470.6991 0 -3470.6991 41781.11 45 0 -3560.2651 0 -3560.2651 18667.539 Loop time of 0.596839 on 1 procs for 45 steps with 804 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3470.69908624 -3560.26272574 -3560.26510102 Force two-norm initial, final = 58.6628 0.33128 Force max component initial, final = 9.73051 0.0508687 Final line search alpha, max atom move = 1 0.0508687 Iterations, force evaluations = 45 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59139 | 0.59139 | 0.59139 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031085 | 0.0031085 | 0.0031085 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002345 | | | 0.39 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4588 ave 4588 max 4588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31692 ave 31692 max 31692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63384 ave 63384 max 63384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63384 Ave neighs/atom = 78.8358 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.64 | 11.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -3560.2651 0 -3560.2651 18667.539 8723.4584 51 0 -3560.6774 0 -3560.6774 3051.0032 8797.506 Loop time of 0.0565162 on 1 procs for 6 steps with 804 atoms 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.26510102 -3560.67630161 -3560.67741866 Force two-norm initial, final = 137.53 1.09936 Force max component initial, final = 100.623 0.231902 Final line search alpha, max atom move = 0.000358797 8.32056e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055343 | 0.055343 | 0.055343 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009146 | | | 1.62 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4564 ave 4564 max 4564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31420 ave 31420 max 31420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62840 ave 62840 max 62840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62840 Ave neighs/atom = 78.1592 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 34 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) = 10.51 | 10.51 | 10.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3560.6774 0 -3560.6774 3051.0032 Loop time of 9.53674e-07 on 1 procs for 0 steps with 804 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: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31404 ave 31404 max 31404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62808 ave 62808 max 62808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62808 Ave neighs/atom = 78.1194 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) = 10.51 | 10.51 | 10.51 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 -3560.6774 -3560.6774 24.975404 99.567675 3.5377626 3051.0032 3051.0032 42.377916 9149.4353 -38.803664 2.2489042 236.86731 Loop time of 9.53674e-07 on 1 procs for 0 steps with 804 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: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31404 ave 31404 max 31404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62808 ave 62808 max 62808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62808 Ave neighs/atom = 78.1194 Neighbor list builds = 0 Dangerous builds = 0 804 -3560.67741865957 eV 2.24890418717797 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00