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 -45.0815 0) to (31.875 45.0815 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44207 6.04705 4.97803 Created 660 atoms create_atoms CPU = 0.00053215 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44207 6.04705 4.97803 Created 660 atoms create_atoms CPU = 0.000393152 secs 660 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXgh9FIb/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXgh9FIb/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 31 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 16 atoms, new total = 1304 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 31 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) = 13.09 | 13.09 | 13.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5736.8191 0 -5736.8191 8328.3114 19 0 -5776.389 0 -5776.389 -1827.4255 Loop time of 0.376578 on 1 procs for 19 steps with 1304 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5736.81906389 -5776.38339058 -5776.38897595 Force two-norm initial, final = 79.6185 1.15026 Force max component initial, final = 17.1216 0.22099 Final line search alpha, max atom move = 1 0.22099 Iterations, force evaluations = 19 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3738 | 0.3738 | 0.3738 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001376 | | | 0.37 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5277 ave 5277 max 5277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50632 ave 50632 max 50632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101264 ave 101264 max 101264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101264 Ave neighs/atom = 77.6564 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.09 | 13.09 | 13.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -5776.389 0 -5776.389 -1827.4255 14306.577 20 0 -5776.3897 0 -5776.3897 -1354.4058 14302.802 Loop time of 0.0299501 on 1 procs for 1 steps with 1304 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5776.38897595 -5776.38897595 -5776.38974901 Force two-norm initial, final = 7.52661 2.02465 Force max component initial, final = 6.88389 1.58884 Final line search alpha, max atom move = 0.000145267 0.000230805 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029497 | 0.029497 | 0.029497 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003514 | | | 1.17 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5298 ave 5298 max 5298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50768 ave 50768 max 50768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101536 ave 101536 max 101536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101536 Ave neighs/atom = 77.865 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 31 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) = 11.97 | 11.97 | 11.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5776.3897 0 -5776.3897 -1354.4058 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1304 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 | | 2.146e-06 | | |100.00 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5298 ave 5298 max 5298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50768 ave 50768 max 50768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101536 ave 101536 max 101536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101536 Ave neighs/atom = 77.865 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) = 11.97 | 11.97 | 11.97 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 -5776.3897 -5776.3897 31.872513 90.163029 4.9770997 -1354.4058 -1354.4058 177.96544 -4187.0548 -54.128054 2.236881 599.17538 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5298 ave 5298 max 5298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50768 ave 50768 max 50768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101536 ave 101536 max 101536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101536 Ave neighs/atom = 77.865 Neighbor list builds = 0 Dangerous builds = 0 1304 -5776.38974901114 eV 2.23688097807859 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00