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 = 0.037 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 WARNING: The energy is not conserved when lambda changes as fix lambda_thermostat is not used. (../fix_lambda.cpp:247) 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 4 neighbor lists, perpetual/occasional/extra = 4 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 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 58.65 | 58.75 | 59.03 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 -7409.9871 11 -7409.9876 12 -7409.9876 13 -7409.9876 14 -7409.988 15 -7409.9876 16 -7409.9864 17 -7409.9864 18 -7409.9853 19 -7409.9847 20 -7409.9865 21 -7409.9852 22 -7409.9867 23 -7409.9864 24 -7409.9869 25 -7409.9844 26 -7409.9849 27 -7409.9856 28 -7409.9851 29 -7409.9835 30 -7409.9843 31 -7409.9861 32 -7409.9862 33 -7409.9869 34 -7409.9863 35 -7409.9885 36 -7409.9924 37 -7409.9945 38 -7409.9942 39 -7409.9903 40 -7409.9909 41 -7409.9962 42 -7409.996 43 -7409.9959 44 -7410.0004 45 -7410.0044 46 -7409.9993 47 -7409.9948 48 -7409.9923 49 -7409.9844 50 -7409.9861 51 -7409.9849 52 -7409.986 53 -7409.9828 54 -7409.9799 55 -7409.9804 56 -7409.9782 57 -7409.9777 58 -7409.9777 59 -7409.9781 60 -7409.982 61 -7409.982 62 -7409.9824 63 -7409.9844 64 -7409.9826 65 -7409.9816 66 -7409.9788 67 -7409.9769 68 -7409.9727 69 -7409.9716 70 -7409.9693 71 -7409.9674 72 -7409.9691 73 -7409.9693 74 -7409.9682 75 -7409.9664 76 -7409.9678 77 -7409.966 78 -7409.9674 79 -7409.9654 80 -7409.9649 81 -7409.9636 82 -7409.967 83 -7409.9693 84 -7409.9655 85 -7409.9654 86 -7409.9644 87 -7409.961 88 -7409.9609 89 -7409.9594 90 -7409.96 91 -7409.9643 92 -7409.9603 93 -7409.9622 94 -7409.9603 95 -7409.9584 96 -7409.9555 97 -7409.9596 98 -7409.9587 99 -7409.9585 100 -7409.9602 Loop time of 10.6279 on 4 procs for 100 steps with 2047 atoms Performance: 0.813 ns/day, 29.522 hours/ns, 9.409 timesteps/s, 19.261 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 | 7.4326 | 8.9455 | 10.524 | 49.4 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089305 | 1.6676 | 3.18 | 114.5 | 15.69 Output | 0.0028034 | 0.0041679 | 0.0061404 | 1.9 | 0.04 Modify | 0.0040779 | 0.0053928 | 0.0062702 | 1.1 | 0.05 Other | | 0.005266 | | | 0.05 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: 0:00:12