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_ADP_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -53.1544 0) to (37.5833 53.1544 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93421 6.06106 4.97803 Created 916 atoms create_atoms CPU = 0.000758171 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93421 6.06106 4.97803 Created 916 atoms create_atoms CPU = 0.000620842 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXCwsv5T/Ni.adp with DATE: 2011-06-20 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 11 30 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 16 atoms, new total = 1816 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.959 | 7.959 | 7.959 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8024.4484 0 -8024.4484 4266.8148 39 0 -8060.4728 0 -8060.4728 -2704.9161 Loop time of 0.49148 on 1 procs for 39 steps with 1816 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8024.44841909 -8060.46523975 -8060.47278008 Force two-norm initial, final = 27.8638 0.320082 Force max component initial, final = 5.06555 0.0405092 Final line search alpha, max atom move = 1 0.0405092 Iterations, force evaluations = 39 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48078 | 0.48078 | 0.48078 | 0.0 | 97.82 Neigh | 0.0032279 | 0.0032279 | 0.0032279 | 0.0 | 0.66 Comm | 0.0043716 | 0.0043716 | 0.0043716 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003104 | | | 0.63 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126856 ave 126856 max 126856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126856 Ave neighs/atom = 69.8546 Neighbor list builds = 1 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.96 | 7.96 | 7.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -8060.4728 0 -8060.4728 -2704.9161 19889.396 41 0 -8060.4941 0 -8060.4941 -1055.7854 19870.995 Loop time of 0.0386701 on 1 procs for 2 steps with 1816 atoms 103.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8060.47278008 -8060.49215595 -8060.49411497 Force two-norm initial, final = 43.0366 0.32983 Force max component initial, final = 41.8913 0.0410966 Final line search alpha, max atom move = 9.94255e-05 4.08605e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037524 | 0.037524 | 0.037524 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008667 | | | 2.24 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9528 ave 9528 max 9528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126740 ave 126740 max 126740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126740 Ave neighs/atom = 69.7907 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) 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) = 7.591 | 7.591 | 7.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8060.4941 0 -8060.4941 -1055.7854 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9536 ave 9536 max 9536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126740 ave 126740 max 126740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126740 Ave neighs/atom = 69.7907 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) = 7.591 | 7.591 | 7.591 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 -8060.4941 -8060.4941 37.544015 106.30871 4.9786324 -1055.7854 -1055.7854 0.061783787 -3164.1041 -3.3139754 2.2921124 611.35631 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9536 ave 9536 max 9536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126740 ave 126740 max 126740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253480 ave 253480 max 253480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253480 Ave neighs/atom = 139.581 Neighbor list builds = 0 Dangerous builds = 0 1816 -8060.49411496523 eV 2.2921123866232 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00