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 -37.5868 0) to (26.5754 37.5868 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.06106 5.93421 4.97803 Created 458 atoms create_atoms CPU = 0.000319958 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.06106 5.93421 4.97803 Created 458 atoms create_atoms CPU = 0.000201941 secs 458 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXioIvKA/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 = 8 21 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 12 atoms, new total = 904 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 = 8 21 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) = 7.249 | 7.249 | 7.249 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3979.835 0 -3979.835 4960.179 51 0 -4003.6929 0 -4003.6929 -6541.0687 Loop time of 0.341982 on 1 procs for 51 steps with 904 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3979.83500643 -4003.6890926 -4003.69290088 Force two-norm initial, final = 22.1426 0.212038 Force max component initial, final = 5.18716 0.0341983 Final line search alpha, max atom move = 1 0.0341983 Iterations, force evaluations = 51 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3349 | 0.3349 | 0.3349 | 0.0 | 97.93 Neigh | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.48 Comm | 0.0031943 | 0.0031943 | 0.0031943 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002261 | | | 0.66 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5306 ave 5306 max 5306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62908 ave 62908 max 62908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62908 Ave neighs/atom = 69.5885 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.25 | 7.25 | 7.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -4003.6929 0 -4003.6929 -6541.0687 9944.9706 53 0 -4003.7069 0 -4003.7069 -4090.1792 9931.0589 Loop time of 0.020916 on 1 procs for 2 steps with 904 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4003.69290088 -4003.70676802 -4003.70687882 Force two-norm initial, final = 27.1301 0.215329 Force max component initial, final = 22.314 0.0343745 Final line search alpha, max atom move = 0.000725862 2.49512e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020236 | 0.020236 | 0.020236 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005236 | | | 2.50 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5322 ave 5322 max 5322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 69.6571 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 = 8 21 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) = 6.881 | 6.881 | 6.881 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4003.7069 0 -4003.7069 -4090.1792 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5322 ave 5322 max 5322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 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 = 62986 Ave neighs/atom = 69.6748 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) = 6.881 | 6.881 | 6.881 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 -4003.7069 -4003.7069 26.551049 75.17367 4.9756305 -4090.1792 -4090.1792 0.95183216 -12266.117 -5.3718725 2.2721829 682.32228 Loop time of 1.90735e-06 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5322 ave 5322 max 5322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125972 ave 125972 max 125972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125972 Ave neighs/atom = 139.35 Neighbor list builds = 0 Dangerous builds = 0 904 -4003.706878818 eV 2.27218285932674 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00