194 lines
10 KiB
Groff
194 lines
10 KiB
Groff
LAMMPS (2 Apr 2025 - Development - )
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Reading data file ...
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orthogonal box = (0 0 0) to (28.92 28.92 28.92)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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2047 atoms
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reading velocities ...
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2047 velocities
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read_data CPU = 0.009 seconds
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ACE version: 2023.11.25
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Recursive evaluator is used by ACE
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Loading ../../../potentials/Cu-PBE-core-rep.ace
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Total number of basis functions
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Cu: 16 (r=1) 726 (r>1)
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Mapping LAMMPS atom type #1(Cu) -> ACE species type #0
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atomic load lambda:
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fast potential: extract eam/apip:time_per_atom
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precise potential: extract pace/apip:time_per_atom
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lambda_input: extract lambda/input/apip:time_per_atom
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lambda: extract lambda/zone/apip:time_per_atom
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- fix lambda command: doi.org/10.1063/5.0245877
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The log file lists these citations in BibTeX format.
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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WARNING: The energy is not conserved when lambda changes as fix lambda_thermostat/apip is not used. (../fix_lambda_apip.cpp:248)
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 9.4
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ghost atom cutoff = 9.4
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binsize = 4.7, bins = 7 7 7
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4 neighbor lists, perpetual/occasional/extra = 4 0 0
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(1) pair eam/fs/apip, perpetual, trim from (3)
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attributes: full, newton on, cut 7.50679
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pair build: trim
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stencil: none
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bin: none
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(2) pair pace/apip, perpetual
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attributes: full, newton on, cut 9.4
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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(3) pair lambda/input/csp/apip, perpetual, trim from (2)
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attributes: full, newton on, cut 8
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pair build: trim
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stencil: none
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bin: none
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(4) pair lambda/zone/apip, perpetual
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attributes: full, newton on, ghost
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pair build: full/bin/ghost
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stencil: full/ghost/bin/3d
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bin: standard
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Setting up Verlet run ...
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Unit style : metal
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Current step : 0
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Time step : 0.001
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Per MPI rank memory allocation (min/avg/max) = 49.37 | 49.37 | 49.37 Mbytes
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Step TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3]
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0 -7408.7649 1993 42 12
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1 -7408.7649 1993 42 12
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2 -7408.7649 1993 42 12
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3 -7408.765 1993 42 12
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4 -7408.7657 1993 42 12
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5 -7408.7785 1993 42 12
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6 -7408.7769 1993 42 12
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7 -7408.778 1993 42 12
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8 -7408.7862 1993 42 12
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9 -7408.79 1993 42 12
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10 -7408.7912 1993 42 12
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11 -7408.8005 1993 42 12
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12 -7408.8012 1993 42 12
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13 -7408.8016 1993 42 12
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14 -7408.8123 1993 42 12
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15 -7408.8154 1993 42 12
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16 -7408.8144 1993 42 12
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17 -7408.8271 1993 42 12
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18 -7408.8277 1993 42 12
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19 -7408.8289 1993 42 12
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20 -7408.8352 1993 42 12
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21 -7408.8376 1993 42 12
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22 -7408.841 1993 42 12
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23 -7408.8507 1993 42 12
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24 -7408.8496 1993 42 12
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25 -7408.8544 1993 42 12
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26 -7408.8645 1993 42 12
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27 -7408.8665 1993 42 12
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28 -7408.8713 1993 42 12
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29 -7408.8763 1993 42 12
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30 -7408.8812 1993 42 12
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31 -7408.8842 1993 42 12
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32 -7408.8905 1993 42 12
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33 -7408.8947 1993 42 12
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34 -7408.9048 1993 42 12
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35 -7408.9099 1993 42 12
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36 -7408.9101 1993 42 12
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37 -7408.9159 1993 42 12
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38 -7408.9256 1993 42 12
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39 -7408.9241 1993 42 12
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40 -7408.9342 1993 42 12
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41 -7408.9423 1993 42 12
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42 -7408.9402 1993 42 12
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43 -7408.9452 1993 42 12
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44 -7408.9548 1993 42 12
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45 -7408.9543 1993 42 12
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46 -7408.9607 1993 42 12
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47 -7408.9699 1993 42 12
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48 -7408.9751 1993 42 12
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49 -7408.978 1993 42 12
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50 -7408.9797 1993 42 12
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51 -7408.9851 1993 42 12
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52 -7408.9937 1993 42 12
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53 -7408.9977 1993 42 12
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54 -7408.9961 1993 42 12
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55 -7409.0011 1993 42 12
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56 -7409.0098 1993 42 12
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57 -7409.0132 1993 42 12
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58 -7409.0173 1993 42 12
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59 -7409.0174 1993 42 12
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60 -7409.0204 1993 42 12
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61 -7409.0259 1993 42 12
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62 -7409.0324 1993 42 12
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63 -7409.0365 1993 42 12
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64 -7409.0407 1993 42 12
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65 -7409.0407 1993 42 12
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66 -7409.0428 1993 42 12
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67 -7409.0437 1993 42 12
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68 -7409.0437 1993 42 12
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69 -7409.0502 1993 42 12
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70 -7409.0558 1993 42 12
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71 -7409.0572 1993 42 12
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73 -7409.0686 1993 42 12
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74 -7409.0721 1993 42 12
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75 -7409.075 1993 42 12
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76 -7409.0751 1993 42 12
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77 -7409.0728 1993 42 12
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78 -7409.0732 1993 42 12
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79 -7409.0764 1993 42 12
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80 -7409.077 1993 42 12
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81 -7409.0879 1993 42 12
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82 -7409.0898 1993 42 12
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83 -7409.0922 1993 42 12
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84 -7409.0916 1993 42 12
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85 -7409.0928 1993 42 12
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88 -7409.1084 1993 42 12
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89 -7409.1103 1993 42 12
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94 -7409.12 1993 42 12
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98 -7409.1229 1993 42 12
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99 -7409.1235 1993 42 12
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100 -7409.1206 1993 42 12
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Loop time of 2.01276 on 1 procs for 100 steps with 2047 atoms
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Performance: 4.293 ns/day, 5.591 hours/ns, 49.683 timesteps/s, 101.701 katom-step/s
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99.8% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 1.985 | 1.985 | 1.985 | 0.0 | 98.62
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.012367 | 0.012367 | 0.012367 | 0.0 | 0.61
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Output | 0.0080612 | 0.0080612 | 0.0080612 | 0.0 | 0.40
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Modify | 0.0053111 | 0.0053111 | 0.0053111 | 0.0 | 0.26
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Other | | 0.002 | | | 0.10
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Nlocal: 2047 ave 2047 max 2047 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7790 ave 7790 max 7790 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 291196 ave 291196 max 291196 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 291196
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Ave neighs/atom = 142.25501
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:02
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