194 lines
6.0 KiB
Groff
194 lines
6.0 KiB
Groff
LAMMPS (4 Feb 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 2 by 2 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 = 0.037 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:time_per_atom
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lambda: extract lambda_zone: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 is not used. (../fix_lambda.cpp:247)
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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 = 14
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ghost atom cutoff = 14
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binsize = 7, bins = 5 5 5
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4 neighbor lists, perpetual/occasional/extra = 4 0 0
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(1) pair eam/fs/apip, perpetual
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attributes: full, newton on
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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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(2) pair pace/apip, perpetual, trim from (4)
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attributes: full, newton on, cut 9.4
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pair build: trim
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stencil: none
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bin: none
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(3) pair lambda_input/csp, 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, perpetual
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attributes: full, newton on, ghost, cut 14
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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) = 58.65 | 58.75 | 59.03 Mbytes
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Step TotEng
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0 -7409.9869
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1 -7409.9869
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2 -7409.987
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3 -7409.987
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4 -7409.987
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5 -7409.987
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6 -7409.987
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7 -7409.987
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8 -7409.987
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9 -7409.987
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10 -7409.9871
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11 -7409.9876
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12 -7409.9876
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13 -7409.9876
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14 -7409.988
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15 -7409.9876
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16 -7409.9864
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17 -7409.9864
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18 -7409.9853
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19 -7409.9847
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20 -7409.9865
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21 -7409.9852
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22 -7409.9867
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23 -7409.9864
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24 -7409.9869
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25 -7409.9844
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26 -7409.9849
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27 -7409.9856
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28 -7409.9851
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29 -7409.9835
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30 -7409.9843
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31 -7409.9861
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32 -7409.9862
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33 -7409.9869
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34 -7409.9863
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35 -7409.9885
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36 -7409.9924
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37 -7409.9945
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38 -7409.9942
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39 -7409.9903
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40 -7409.9909
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41 -7409.9962
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42 -7409.996
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43 -7409.9959
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44 -7410.0004
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45 -7410.0044
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46 -7409.9993
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47 -7409.9948
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48 -7409.9923
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55 -7409.9804
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56 -7409.9782
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57 -7409.9777
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59 -7409.9781
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60 -7409.982
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62 -7409.9824
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63 -7409.9844
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67 -7409.9769
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70 -7409.9693
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100 -7409.9602
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Loop time of 10.6279 on 4 procs for 100 steps with 2047 atoms
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Performance: 0.813 ns/day, 29.522 hours/ns, 9.409 timesteps/s, 19.261 katom-step/s
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99.2% CPU use with 4 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 | 7.4326 | 8.9455 | 10.524 | 49.4 | 84.17
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.089305 | 1.6676 | 3.18 | 114.5 | 15.69
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Output | 0.0028034 | 0.0041679 | 0.0061404 | 1.9 | 0.04
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Modify | 0.0040779 | 0.0053928 | 0.0062702 | 1.1 | 0.05
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Other | | 0.005266 | | | 0.05
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Nlocal: 511.75 ave 529 max 502 min
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Histogram: 1 1 0 1 0 0 0 0 0 1
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Nghost: 7684.25 ave 7693 max 7668 min
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Histogram: 1 0 0 0 0 0 0 1 1 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 490648 ave 507159 max 481313 min
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Histogram: 1 1 0 1 0 0 0 0 0 1
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Total # of neighbors = 1962590
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Ave neighs/atom = 958.76404
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:12
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