LAMMPS (2 Apr 2025 - Development - ) Reading data file ... orthogonal box = (0 0 0) to (28.92 28.92 28.92) 1 by 1 by 1 MPI processor grid reading atoms ... 2047 atoms reading velocities ... 2047 velocities read_data CPU = 0.009 seconds 12 atoms in group vacancy 42 atoms in group transition 1993 atoms in group bulk Setting atom values ... 12 settings made for apip/lambda Setting atom values ... 42 settings made for apip/lambda Setting atom values ... 1993 settings made for apip/lambda ACE version: 2023.11.25 Recursive evaluator is used by ACE Loading ../../../potentials/Cu-PBE-core-rep.ace Total number of basis functions Cu: 16 (r=1) 726 (r>1) Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 atomic load lambda: fast potential: extract eam/apip:time_per_atom precise potential: extract pace/apip:time_per_atom lambda_input: const 0.5 lambda: const 0 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.4 ghost atom cutoff = 9.4 binsize = 4.7, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/fs/apip, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair pace/apip, perpetual attributes: full, newton on, cut 9.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.08 | 11.08 | 11.08 Mbytes Step TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3] 0 -7408.6798 1993 42 12 1 -7408.6798 1993 42 12 2 -7408.6798 1993 42 12 3 -7408.6798 1993 42 12 4 -7408.6798 1993 42 12 5 -7408.6798 1993 42 12 6 -7408.6799 1993 42 12 7 -7408.6799 1993 42 12 8 -7408.6799 1993 42 12 9 -7408.6799 1993 42 12 10 -7408.6799 1993 42 12 11 -7408.68 1993 42 12 12 -7408.68 1993 42 12 13 -7408.68 1993 42 12 14 -7408.68 1993 42 12 15 -7408.68 1993 42 12 16 -7408.68 1993 42 12 17 -7408.6801 1993 42 12 18 -7408.6801 1993 42 12 19 -7408.6801 1993 42 12 20 -7408.6801 1993 42 12 21 -7408.6801 1993 42 12 22 -7408.6801 1993 42 12 23 -7408.6801 1993 42 12 24 -7408.6801 1993 42 12 25 -7408.6801 1993 42 12 26 -7408.6801 1993 42 12 27 -7408.6801 1993 42 12 28 -7408.6801 1993 42 12 29 -7408.6801 1993 42 12 30 -7408.6801 1993 42 12 31 -7408.6801 1993 42 12 32 -7408.68 1993 42 12 33 -7408.68 1993 42 12 34 -7408.68 1993 42 12 35 -7408.68 1993 42 12 36 -7408.68 1993 42 12 37 -7408.68 1993 42 12 38 -7408.68 1993 42 12 39 -7408.68 1993 42 12 40 -7408.6801 1993 42 12 41 -7408.6801 1993 42 12 42 -7408.6801 1993 42 12 43 -7408.6801 1993 42 12 44 -7408.6801 1993 42 12 45 -7408.6801 1993 42 12 46 -7408.6801 1993 42 12 47 -7408.6801 1993 42 12 48 -7408.6801 1993 42 12 49 -7408.6802 1993 42 12 50 -7408.6802 1993 42 12 51 -7408.6802 1993 42 12 52 -7408.6802 1993 42 12 53 -7408.6802 1993 42 12 54 -7408.6802 1993 42 12 55 -7408.6802 1993 42 12 56 -7408.6802 1993 42 12 57 -7408.6802 1993 42 12 58 -7408.6802 1993 42 12 59 -7408.6801 1993 42 12 60 -7408.6801 1993 42 12 61 -7408.6801 1993 42 12 62 -7408.6801 1993 42 12 63 -7408.6801 1993 42 12 64 -7408.68 1993 42 12 65 -7408.68 1993 42 12 66 -7408.68 1993 42 12 67 -7408.68 1993 42 12 68 -7408.68 1993 42 12 69 -7408.6799 1993 42 12 70 -7408.6799 1993 42 12 71 -7408.6799 1993 42 12 72 -7408.6799 1993 42 12 73 -7408.6799 1993 42 12 74 -7408.6799 1993 42 12 75 -7408.6798 1993 42 12 76 -7408.6798 1993 42 12 77 -7408.6798 1993 42 12 78 -7408.6798 1993 42 12 79 -7408.6798 1993 42 12 80 -7408.6798 1993 42 12 81 -7408.6799 1993 42 12 82 -7408.6799 1993 42 12 83 -7408.6799 1993 42 12 84 -7408.6799 1993 42 12 85 -7408.6799 1993 42 12 86 -7408.6799 1993 42 12 87 -7408.6799 1993 42 12 88 -7408.68 1993 42 12 89 -7408.68 1993 42 12 90 -7408.68 1993 42 12 91 -7408.68 1993 42 12 92 -7408.68 1993 42 12 93 -7408.68 1993 42 12 94 -7408.68 1993 42 12 95 -7408.68 1993 42 12 96 -7408.68 1993 42 12 97 -7408.6801 1993 42 12 98 -7408.6801 1993 42 12 99 -7408.6801 1993 42 12 100 -7408.6801 1993 42 12 Loop time of 1.65093 on 1 procs for 100 steps with 2047 atoms Performance: 5.233 ns/day, 4.586 hours/ns, 60.572 timesteps/s, 123.991 katom-step/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6272 | 1.6272 | 1.6272 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012716 | 0.012716 | 0.012716 | 0.0 | 0.77 Output | 0.0078409 | 0.0078409 | 0.0078409 | 0.0 | 0.47 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.08 Other | | 0.001839 | | | 0.11 Nlocal: 2047 ave 2047 max 2047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7790 ave 7790 max 7790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 648022 ave 648022 max 648022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648022 Ave neighs/atom = 316.57157 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01