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 -40.4205 0) to (19.8002 40.4205 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.28005 4.85003 5.90327 Created 612 atoms create_atoms CPU = 0.000316858 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.28005 4.85003 5.90327 Created 612 atoms create_atoms CPU = 0.000185966 secs 612 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 = 5 20 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 48 atoms, new total = 1176 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 = 5 20 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) = 7.871 | 7.871 | 7.871 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4117.6549 0 -4117.6549 -3426.533 55 0 -4140.6911 0 -4140.6911 -18581.938 Loop time of 0.704779 on 1 procs for 55 steps with 1176 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4117.65485167 -4140.68835072 -4140.691136 Force two-norm initial, final = 19.8787 0.164431 Force max component initial, final = 2.75767 0.0157972 Final line search alpha, max atom move = 1 0.0157972 Iterations, force evaluations = 55 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69795 | 0.69795 | 0.69795 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039282 | 0.0039282 | 0.0039282 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002896 | | | 0.41 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6342 ave 6342 max 6342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114912 ave 114912 max 114912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114912 Ave neighs/atom = 97.7143 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.871 | 7.871 | 7.871 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -4140.6911 0 -4140.6911 -18581.938 14173.759 62 0 -4141.5045 0 -4141.5045 -3552.2336 14017.297 Loop time of 0.0657229 on 1 procs for 7 steps with 1176 atoms 106.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4140.691136 -4141.50197856 -4141.50451623 Force two-norm initial, final = 207.822 2.29599 Force max component initial, final = 152.143 1.95191 Final line search alpha, max atom move = 0.000159454 0.000311239 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064226 | 0.064226 | 0.064226 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001187 | | | 1.81 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6146 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112980 ave 112980 max 112980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112980 Ave neighs/atom = 96.0714 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 = 5 20 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) = 7.502 | 7.502 | 7.502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4141.5045 0 -4141.5045 -3552.2336 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6211 ave 6211 max 6211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113328 ave 113328 max 113328 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 = 113328 Ave neighs/atom = 96.3673 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) = 7.502 | 7.502 | 7.502 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 -4141.5045 -4141.5045 19.66957 80.84109 8.8153033 -3552.2336 -3552.2336 132.24877 -11011.055 222.10558 2.3227818 798.01178 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1176 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 | | 2.146e-06 | | |100.00 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6211 ave 6211 max 6211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113328 ave 113328 max 113328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226656 ave 226656 max 226656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226656 Ave neighs/atom = 192.735 Neighbor list builds = 0 Dangerous builds = 0 1176 -4141.50451623182 eV 2.32278177694254 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00