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aiqm / torchani

Accurate Neural Network Potential on PyTorch
https://aiqm.github.io/torchani/
MIT License
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pdb benchmark tool #582

Closed yueyericardo closed 3 years ago

yueyericardo commented 3 years ago 
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RUN                 PDB          Size         forward      backward     Others       Total        Total(200)   Speedup      GPU
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01 py aev fd        small.pdb    264          1.8 ms       0.0 ms       0.0 ms       1.8 ms       362.9 ms     -            757.1MB
02 cu aev fd        small.pdb    264          0.5 ms       0.0 ms       0.0 ms       0.5 ms       101.6 ms     3.57         751.1MB
03 py aev fd        1hz5.pdb     973          2.7 ms       0.0 ms       0.0 ms       2.7 ms       536.9 ms     -            809.1MB
04 cu aev fd        1hz5.pdb     973          1.0 ms       0.0 ms       0.0 ms       1.1 ms       211.2 ms     2.54         771.1MB
05 py aev fd        6W8H.pdb     3410         7.0 ms       0.0 ms       0.0 ms       7.0 ms       1.402 sec    -            1121.1MB
06 cu aev fd        6W8H.pdb     3410         4.8 ms       0.0 ms       0.0 ms       4.9 ms       970.6 ms     1.44         1065.1MB
07 py aev fd        1C17.pdb     6000         24.7 ms      0.0 ms       0.0 ms       24.7 ms      4.937 sec    -            2113.1MB
08 cu aev fd        1C17.pdb     6000         15.6 ms      0.0 ms       0.0 ms       15.6 ms      3.124 sec    1.58         1761.1MB
09 py aev fd        1C17.pdb     10000        56.7 ms      0.0 ms       0.0 ms       56.7 ms      11.334 sec   -            3983.1MB
10 cu aev fd        1C17.pdb     10000        39.8 ms      0.0 ms       0.0 ms       39.8 ms      7.969 sec    1.42         3597.1MB
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11 py aev fd+bd     small.pdb    264          3.6 ms       3.5 ms       0.0 ms       7.2 ms       1.435 sec    -            811.1MB
12 cu aev fd+bd     small.pdb    264          0.6 ms       0.9 ms       0.0 ms       1.4 ms       286.9 ms     5.00         811.1MB
13 py aev fd+bd     1hz5.pdb     973          3.9 ms       4.2 ms       0.0 ms       8.1 ms       1.622 sec    -            1047.1MB
14 cu aev fd+bd     1hz5.pdb     973          1.1 ms       1.3 ms       0.0 ms       2.5 ms       495.9 ms     3.27         1023.1MB
15 py aev fd+bd     6W8H.pdb     3410         8.1 ms       4.3 ms       0.0 ms       12.5 ms      2.490 sec    -            1365.1MB
16 cu aev fd+bd     6W8H.pdb     3410         4.9 ms       1.4 ms       0.0 ms       6.3 ms       1.260 sec    1.98         1631.1MB
17 py aev fd+bd     1C17.pdb     6000         25.0 ms      21.3 ms      0.0 ms       46.3 ms      9.265 sec    -            3869.1MB
18 cu aev fd+bd     1C17.pdb     6000         15.8 ms      6.9 ms       0.0 ms       22.7 ms      4.540 sec    2.04         4667.1MB
19 py aev fd+bd     1C17.pdb     10000        -            -            -            -            -            -            -
20 cu aev fd+bd     1C17.pdb     10000        39.9 ms      11.1 ms      0.0 ms       51.0 ms      10.202 sec   -            5415.1MB
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