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 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/apip:time_per_atom lambda: extract lambda/zone/apip: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 WARNING: The energy is not conserved when lambda changes as fix lambda_thermostat/apip is not used. (../fix_lambda_apip.cpp:248) 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 4 neighbor lists, perpetual/occasional/extra = 4 0 0 (1) pair eam/fs/apip, perpetual, trim from (3) attributes: full, newton on, cut 7.50679 pair build: trim stencil: none bin: none (2) pair pace/apip, perpetual attributes: full, newton on, cut 9.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair lambda/input/csp/apip, perpetual, trim from (2) attributes: full, newton on, cut 8 pair build: trim stencil: none bin: none (4) pair lambda/zone/apip, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 49.37 | 49.37 | 49.37 Mbytes Step TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3] 0 -7408.7649 1993 42 12 1 -7408.7649 1993 42 12 2 -7408.7649 1993 42 12 3 -7408.765 1993 42 12 4 -7408.7657 1993 42 12 5 -7408.7785 1993 42 12 6 -7408.7769 1993 42 12 7 -7408.778 1993 42 12 8 -7408.7862 1993 42 12 9 -7408.79 1993 42 12 10 -7408.7912 1993 42 12 11 -7408.8005 1993 42 12 12 -7408.8012 1993 42 12 13 -7408.8016 1993 42 12 14 -7408.8123 1993 42 12 15 -7408.8154 1993 42 12 16 -7408.8144 1993 42 12 17 -7408.8271 1993 42 12 18 -7408.8277 1993 42 12 19 -7408.8289 1993 42 12 20 -7408.8352 1993 42 12 21 -7408.8376 1993 42 12 22 -7408.841 1993 42 12 23 -7408.8507 1993 42 12 24 -7408.8496 1993 42 12 25 -7408.8544 1993 42 12 26 -7408.8645 1993 42 12 27 -7408.8665 1993 42 12 28 -7408.8713 1993 42 12 29 -7408.8763 1993 42 12 30 -7408.8812 1993 42 12 31 -7408.8842 1993 42 12 32 -7408.8905 1993 42 12 33 -7408.8947 1993 42 12 34 -7408.9048 1993 42 12 35 -7408.9099 1993 42 12 36 -7408.9101 1993 42 12 37 -7408.9159 1993 42 12 38 -7408.9256 1993 42 12 39 -7408.9241 1993 42 12 40 -7408.9342 1993 42 12 41 -7408.9423 1993 42 12 42 -7408.9402 1993 42 12 43 -7408.9452 1993 42 12 44 -7408.9548 1993 42 12 45 -7408.9543 1993 42 12 46 -7408.9607 1993 42 12 47 -7408.9699 1993 42 12 48 -7408.9751 1993 42 12 49 -7408.978 1993 42 12 50 -7408.9797 1993 42 12 51 -7408.9851 1993 42 12 52 -7408.9937 1993 42 12 53 -7408.9977 1993 42 12 54 -7408.9961 1993 42 12 55 -7409.0011 1993 42 12 56 -7409.0098 1993 42 12 57 -7409.0132 1993 42 12 58 -7409.0173 1993 42 12 59 -7409.0174 1993 42 12 60 -7409.0204 1993 42 12 61 -7409.0259 1993 42 12 62 -7409.0324 1993 42 12 63 -7409.0365 1993 42 12 64 -7409.0407 1993 42 12 65 -7409.0407 1993 42 12 66 -7409.0428 1993 42 12 67 -7409.0437 1993 42 12 68 -7409.0437 1993 42 12 69 -7409.0502 1993 42 12 70 -7409.0558 1993 42 12 71 -7409.0572 1993 42 12 72 -7409.0624 1993 42 12 73 -7409.0686 1993 42 12 74 -7409.0721 1993 42 12 75 -7409.075 1993 42 12 76 -7409.0751 1993 42 12 77 -7409.0728 1993 42 12 78 -7409.0732 1993 42 12 79 -7409.0764 1993 42 12 80 -7409.077 1993 42 12 81 -7409.0879 1993 42 12 82 -7409.0898 1993 42 12 83 -7409.0922 1993 42 12 84 -7409.0916 1993 42 12 85 -7409.0928 1993 42 12 86 -7409.0944 1993 42 12 87 -7409.1058 1993 42 12 88 -7409.1084 1993 42 12 89 -7409.1103 1993 42 12 90 -7409.1121 1993 42 12 91 -7409.1145 1993 42 12 92 -7409.1133 1993 42 12 93 -7409.1166 1993 42 12 94 -7409.12 1993 42 12 95 -7409.119 1993 42 12 96 -7409.1208 1993 42 12 97 -7409.1217 1993 42 12 98 -7409.1229 1993 42 12 99 -7409.1235 1993 42 12 100 -7409.1206 1993 42 12 Loop time of 2.01276 on 1 procs for 100 steps with 2047 atoms Performance: 4.293 ns/day, 5.591 hours/ns, 49.683 timesteps/s, 101.701 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 | 1.985 | 1.985 | 1.985 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012367 | 0.012367 | 0.012367 | 0.0 | 0.61 Output | 0.0080612 | 0.0080612 | 0.0080612 | 0.0 | 0.40 Modify | 0.0053111 | 0.0053111 | 0.0053111 | 0.0 | 0.26 Other | | 0.002 | | | 0.10 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: 291196 ave 291196 max 291196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291196 Ave neighs/atom = 142.25501 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02