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 -64.9091 0) to (32.4528 64.9091 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.96337 4.96337 3.52 Created 681 atoms create_atoms CPU = 0.000252962 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.96337 4.96337 3.52 Created 681 atoms create_atoms CPU = 0.000145197 secs 681 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXeC0zus/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXeC0zus/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 = 11 44 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 14 atoms, new total = 1348 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 = 11 44 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) = 13.12 | 13.12 | 13.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5956.7742 0 -5956.7742 693.98564 20 0 -5980.5535 0 -5980.5535 -7949.3727 Loop time of 0.302522 on 1 procs for 20 steps with 1348 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 = -5956.77420557 -5980.5534597 -5980.55349975 Force two-norm initial, final = 46.6138 2.33501 Force max component initial, final = 13.8258 0.675627 Final line search alpha, max atom move = 0.19626 0.132599 Iterations, force evaluations = 20 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29988 | 0.29988 | 0.29988 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001198 | | | 0.40 Nlocal: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6692 ave 6692 max 6692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52227 ave 52227 max 52227 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104454 ave 104454 max 104454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104454 Ave neighs/atom = 77.4881 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -5980.5535 0 -5980.5535 -7949.3727 14829.635 24 0 -5980.6669 0 -5980.6669 -2531.8687 14784.285 Loop time of 0.0604911 on 1 procs for 4 steps with 1348 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 = -5980.55349975 -5980.66609464 -5980.66686602 Force two-norm initial, final = 83.1543 4.40669 Force max component initial, final = 71.1255 3.5788 Final line search alpha, max atom move = 0.000511191 0.00182945 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05938 | 0.05938 | 0.05938 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008581 | | | 1.42 Nlocal: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6692 ave 6692 max 6692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52376 ave 52376 max 52376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104752 ave 104752 max 104752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104752 Ave neighs/atom = 77.7092 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 = 11 44 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) = 12 | 12 | 12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5980.6669 0 -5980.6669 -2531.8687 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1348 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: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6692 ave 6692 max 6692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52386 ave 52386 max 52386 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104772 ave 104772 max 104772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104772 Ave neighs/atom = 77.724 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 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 -5980.6669 -5980.6669 32.456661 129.81823 3.5088177 -2531.8687 -2531.8687 -387.88208 -7105.9516 -101.77232 2.3260987 244.4967 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1348 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: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6692 ave 6692 max 6692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52386 ave 52386 max 52386 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104772 ave 104772 max 104772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104772 Ave neighs/atom = 77.724 Neighbor list builds = 0 Dangerous builds = 0 1348 -5980.66686601942 eV 2.32609869485593 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00