LAMMPS (4 Feb 2025 - Development - ) Reading data file ... orthogonal box = (0 0 0) to (28.92 28.92 28.92) 1 by 2 by 2 MPI processor grid reading atoms ... 2047 atoms reading velocities ... 2047 velocities read_data CPU = 0.041 seconds 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: extract lambda_input:time_per_atom lambda: extract lambda_zone:time_per_atom CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - fix lambda command: doi.org/10.1063/5.0245877 The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 5 5 5 5 neighbor lists, perpetual/occasional/extra = 5 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, trim from (4) attributes: full, newton on, cut 9.4 pair build: trim stencil: none bin: none (3) pair lambda_input/csp, perpetual, trim from (2) attributes: full, newton on, cut 8 pair build: trim stencil: none bin: none (4) pair lambda/zone, perpetual attributes: full, newton on, ghost, cut 14 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (5) fix lambda_thermostat, perpetual, copy from (1) attributes: full, 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) = 61.44 | 61.63 | 62.2 Mbytes Step TotEng 0 -7409.9869 1 -7409.9869 2 -7409.987 3 -7409.987 4 -7409.987 5 -7409.987 6 -7409.987 7 -7409.987 8 -7409.987 9 -7409.987 10 -7409.987 11 -7409.9871 12 -7409.9871 13 -7409.9871 14 -7409.9871 15 -7409.9871 16 -7409.9871 17 -7409.9871 18 -7409.9871 19 -7409.9872 20 -7409.9872 21 -7409.9872 22 -7409.9872 23 -7409.9872 24 -7409.9872 25 -7409.9872 26 -7409.9872 27 -7409.9872 28 -7409.9872 29 -7409.9872 30 -7409.9872 31 -7409.9872 32 -7409.9872 33 -7409.9872 34 -7409.9872 35 -7409.9872 36 -7409.9872 37 -7409.9873 38 -7409.9873 39 -7409.9873 40 -7409.9873 41 -7409.9873 42 -7409.9874 43 -7409.9874 44 -7409.9874 45 -7409.9874 46 -7409.9875 47 -7409.9875 48 -7409.9875 49 -7409.9875 50 -7409.9875 51 -7409.9876 52 -7409.9876 53 -7409.9876 54 -7409.9876 55 -7409.9876 56 -7409.9876 57 -7409.9876 58 -7409.9876 59 -7409.9876 60 -7409.9876 61 -7409.9876 62 -7409.9875 63 -7409.9875 64 -7409.9875 65 -7409.9875 66 -7409.9874 67 -7409.9874 68 -7409.9874 69 -7409.9873 70 -7409.9873 71 -7409.9873 72 -7409.9873 73 -7409.9872 74 -7409.9872 75 -7409.9872 76 -7409.9872 77 -7409.9872 78 -7409.9871 79 -7409.9871 80 -7409.9871 81 -7409.9871 82 -7409.9871 83 -7409.9871 84 -7409.9871 85 -7409.9871 86 -7409.9871 87 -7409.9871 88 -7409.9871 89 -7409.9871 90 -7409.9871 91 -7409.9871 92 -7409.9871 93 -7409.9872 94 -7409.9872 95 -7409.9872 96 -7409.9872 97 -7409.9872 98 -7409.9872 99 -7409.9872 100 -7409.9872 Loop time of 11.8395 on 4 procs for 100 steps with 2047 atoms Performance: 0.730 ns/day, 32.887 hours/ns, 8.446 timesteps/s, 17.290 katom-step/s 99.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1066 | 9.7912 | 11.642 | 53.8 | 82.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057574 | 1.9086 | 3.5932 | 121.8 | 16.12 Output | 0.022525 | 0.027196 | 0.031414 | 2.2 | 0.23 Modify | 0.10334 | 0.10795 | 0.11223 | 1.2 | 0.91 Other | | 0.004525 | | | 0.04 Nlocal: 511.75 ave 529 max 502 min Histogram: 1 1 0 1 0 0 0 0 0 1 Nghost: 7684.25 ave 7693 max 7668 min Histogram: 1 0 0 0 0 0 0 1 1 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 490648 ave 507159 max 481313 min Histogram: 1 1 0 1 0 0 0 0 0 1 Total # of neighbors = 1962590 Ave neighs/atom = 958.76404 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:13