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 -35.5538 0) to (25.1378 35.5538 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.43609 5.57651 4.97803 Created 410 atoms create_atoms CPU = 0.00032711 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.43609 5.57651 4.97803 Created 410 atoms create_atoms CPU = 0.000205994 secs 410 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXrhQdxK/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 20 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 = 804 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 20 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) = 7.218 | 7.218 | 7.218 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3545.0832 0 -3545.0832 169.64605 22 0 -3557.2602 0 -3557.2602 -9776.1048 Loop time of 0.127495 on 1 procs for 22 steps with 804 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3545.08315387 -3557.25734265 -3557.26017328 Force two-norm initial, final = 14.7746 0.164467 Force max component initial, final = 3.94271 0.0149075 Final line search alpha, max atom move = 1 0.0149075 Iterations, force evaluations = 22 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1253 | 0.1253 | 0.1253 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001328 | 0.001328 | 0.001328 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008664 | | | 0.68 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5236 ave 5236 max 5236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55556 ave 55556 max 55556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55556 Ave neighs/atom = 69.0995 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.218 | 7.218 | 7.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -3557.2602 0 -3557.2602 -9776.1048 8898.1793 27 0 -3557.3869 0 -3557.3869 -2217.2424 8859.595 Loop time of 0.0176029 on 1 procs for 5 steps with 804 atoms 113.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.26017328 -3557.38637094 -3557.38687231 Force two-norm initial, final = 68.0205 0.521203 Force max component initial, final = 58.7739 0.366646 Final line search alpha, max atom move = 0.000435993 0.000159855 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0169 | 0.0169 | 0.0169 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005305 | | | 3.01 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5236 ave 5236 max 5236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55632 ave 55632 max 55632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55632 Ave neighs/atom = 69.194 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 20 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) = 6.849 | 6.849 | 6.849 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3557.3869 0 -3557.3869 -2217.2424 Loop time of 0 on 1 procs for 0 steps with 804 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 | | 0 | | | 0.00 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5236 ave 5236 max 5236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55664 ave 55664 max 55664 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 = 55664 Ave neighs/atom = 69.2338 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) = 6.849 | 6.849 | 6.849 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 -3557.3869 -3557.3869 25.02966 71.107554 4.9778657 -2217.2424 -2217.2424 49.154497 -6767.184 66.302279 2.2434856 523.27221 Loop time of 1.19209e-06 on 1 procs for 0 steps with 804 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: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5236 ave 5236 max 5236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55664 ave 55664 max 55664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111328 ave 111328 max 111328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111328 Ave neighs/atom = 138.468 Neighbor list builds = 0 Dangerous builds = 0 804 -3557.38687230686 eV 2.2434855978608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00