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 = 0.008 seconds 12 atoms in group vacancy 42 atoms in group transition 1993 atoms in group bulk Setting atom values ... 12 settings made for lambda Setting atom values ... 42 settings made for lambda Setting atom values ... 1993 settings made for 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 1.59446 on 1 procs for 100 steps with 2047 atoms Performance: 5.419 ns/day, 4.429 hours/ns, 62.717 timesteps/s, 128.382 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 | 1.5708 | 1.5708 | 1.5708 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012304 | 0.012304 | 0.012304 | 0.0 | 0.77 Output | 0.0082994 | 0.0082994 | 0.0082994 | 0.0 | 0.52 Modify | 0.0012545 | 0.0012545 | 0.0012545 | 0.0 | 0.08 Other | | 0.001794 | | | 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