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 -60.9717 0) to (24.8902 60.9717 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97364 5.28391 5.74814 Created 1203 atoms create_atoms CPU = 0.000445843 secs 1203 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97364 5.28391 5.74814 Created 1203 atoms create_atoms CPU = 0.000319958 secs 1203 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdsihVC/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 = 7 35 3 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 22 atoms, new total = 2384 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 = 7 35 3 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) = 8.092 | 8.092 | 8.092 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10546.931 0 -10546.931 1796.1489 25 0 -10580.53 0 -10580.53 -8624.8874 Loop time of 0.405766 on 1 procs for 25 steps with 2384 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10546.9309874 -10580.5213823 -10580.5298269 Force two-norm initial, final = 25.0999 0.31331 Force max component initial, final = 3.0502 0.0356889 Final line search alpha, max atom move = 1 0.0356889 Iterations, force evaluations = 25 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39786 | 0.39786 | 0.39786 | 0.0 | 98.05 Neigh | 0.003206 | 0.003206 | 0.003206 | 0.0 | 0.79 Comm | 0.0024207 | 0.0024207 | 0.0024207 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00228 | | | 0.56 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8521 ave 8521 max 8521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166502 ave 166502 max 166502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166502 Ave neighs/atom = 69.8414 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.093 | 8.093 | 8.093 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -10580.53 0 -10580.53 -8624.8874 26170.035 28 0 -10580.736 0 -10580.736 -2525.6684 26079.836 Loop time of 0.0648272 on 1 procs for 3 steps with 2384 atoms 108.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10580.5298269 -10580.7353628 -10580.7355018 Force two-norm initial, final = 167.994 0.331494 Force max component initial, final = 120.948 0.0646746 Final line search alpha, max atom move = 0.000428995 2.77451e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063349 | 0.063349 | 0.063349 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001167 | | | 1.80 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8499 ave 8499 max 8499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166536 ave 166536 max 166536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166536 Ave neighs/atom = 69.8557 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 = 7 35 3 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) = 7.732 | 7.732 | 7.732 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10580.736 0 -10580.736 -2525.6684 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8668 ave 8668 max 8668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166561 ave 166561 max 166561 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 = 166561 Ave neighs/atom = 69.8662 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) = 7.732 | 7.732 | 7.732 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 -10580.736 -10580.736 24.85019 121.94342 8.6063059 -2525.6684 -2525.6684 -3.9668067 -7571.6816 -1.3568128 2.3239256 776.87263 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8668 ave 8668 max 8668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166561 ave 166561 max 166561 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333122 ave 333122 max 333122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333122 Ave neighs/atom = 139.732 Neighbor list builds = 0 Dangerous builds = 0 2384 -10580.7355017803 eV 2.32392559787359 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00