Commit 89fb25fe authored by COULAUD Olivier's avatar COULAUD Olivier

Remove noDist in Data

parent 5d5b6d5d
# PerSize DOMAIN_SIZE ENERGY
-1 64 0.0288 4.35095270585633e+00
0 128 0.143855 2.95927632466761e+00
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2 512 3.92982 4.62535195665754e+00
3 1024 28.8061 4.70904628870072e+00
4 2048 228.941 4.72997598521508e+00
5 4096 1314.65 4.73521031144200e+00
6 8192 14236.2 4.73650962794840e+00
7 16384 113172 4.73674022925353e+00
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Periodic Data
1) DLPOLY DATA
To check the periodic Algorithm, we consider a crystal of NaCL. The computation are done by
DL_POLY molecular dynamic code with the Ewald method. We only have the energy and the forces.
To compare with our approach we removed the Electric moment and the new data are in the file
called forceNacl_2000.bfma. The potential is wrong
The new energy is Energy 7.4014682651e+01
Tests/Release/removeMoment -Ewald2FMM -fin ../Data/forceNacl_2000_dlpolyPer.bin -dlpoly -fout ../Data/forceNacl_2000.fma
Energy EWALD = -3.6662545891e+05
Energy New = 7.4014682651e+01
\ No newline at end of file
8 4
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This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
8 8
100 20 0 0 0
0.998298 0.0088693 0.576438 0.396465 14.29748155 -0.7594320072 -0.4684170216 1.050760367
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0.975193 0.145973 -1.66402 0.272771 17.12632992 -1.120347369 0.1961395631 -0.9029540694
0.0789429 0.896583 4.35783 0.0242992 15.1898529 0.1104537747 -0.06683186503 -0.09279405087
0.0663075 -0.825902 5.59901 0.591955 16.58254059 -9.507211695 2.04394656 17.51168547
0.86939 -0.420831 -2.58964 0.204964 16.87327953 -0.6732864973 0.08038422427 0.22127318
0.902358 -0.0929655 -4.20841 0.877693 17.33314226 -4.043922988 -2.988626443 -1.448524729
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This diff is collapsed.
8 8
20 10 0 0 0
-0.381596 -0.909478 -1.65028 7.82637e-06 2.541938222 1.557606994e-06 3.489201182e-06 1.9909474e-07
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0.841093 0.258549 -4.75094 0.45865 1.98990251 -0.2577510645 0.03655161637 0.1546151569
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