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_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 -47.962 0) to (29.3684 47.962 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33971 5.44982 5.90327 Created 1078 atoms create_atoms CPU = 0.000535965 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33971 5.44982 5.90327 Created 1078 atoms create_atoms CPU = 0.000404835 secs 1078 atoms in group lower Displacing atoms ... 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 8 24 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 44 atoms, new total = 2112 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 8 24 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) = 8.574 | 8.574 | 8.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7457.7913 0 -7457.7913 3553.4045 13 0 -7466.2828 0 -7466.2828 2211.793 Loop time of 0.24418 on 1 procs for 13 steps with 2112 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 = -7457.7912539 -7466.28062855 -7466.2828207 Force two-norm initial, final = 18.4377 0.086436 Force max component initial, final = 1.9168 0.00432497 Final line search alpha, max atom move = 1 0.00432497 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24186 | 0.24186 | 0.24186 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001029 | | | 0.42 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9084 ave 9084 max 9084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210480 ave 210480 max 210480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210480 Ave neighs/atom = 99.6591 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.574 | 8.574 | 8.574 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -7466.2828 0 -7466.2828 2211.793 24945.465 14 0 -7466.2838 0 -7466.2838 1853.256 24951.929 Loop time of 0.0382459 on 1 procs for 1 steps with 2112 atoms 104.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7466.2828207 -7466.2828207 -7466.28375364 Force two-norm initial, final = 8.79444 2.58493 Force max component initial, final = 8.5135 2.50557 Final line search alpha, max atom move = 0.00011746 0.000294306 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037625 | 0.037625 | 0.037625 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004699 | | | 1.23 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9084 ave 9084 max 9084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210288 ave 210288 max 210288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210288 Ave neighs/atom = 99.5682 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 8 24 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) = 8.206 | 8.206 | 8.206 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7466.2838 0 -7466.2838 1853.256 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9084 ave 9084 max 9084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210288 ave 210288 max 210288 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 = 210288 Ave neighs/atom = 99.5682 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) = 8.206 | 8.206 | 8.206 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 -7466.2838 -7466.2838 29.369964 95.924023 8.8567283 1853.256 1853.256 -160.89265 5680.2151 40.445531 2.4020303 666.38718 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9084 ave 9084 max 9084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210288 ave 210288 max 210288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420576 ave 420576 max 420576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420576 Ave neighs/atom = 199.136 Neighbor list builds = 0 Dangerous builds = 0 2112 -7466.28375364047 eV 2.402030344372 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00