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aiqm / torchani

Accurate Neural Network Potential on PyTorch
https://aiqm.github.io/torchani/
MIT License
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CUAEV double backward for force training #571

Closed yueyericardo closed 3 years ago

yueyericardo commented 3 years ago

benchmark of ani1x on gtx1080 batchsize:1500

RUN                        Total AEV    Forward      Backward     Force        Optimizer    Others       Epoch time   GPU
0 cu Energy train          14.373 sec   10.870 sec   13.100 sec   0.0 ms       11.043 sec   2.913 sec    52.299 sec   1527.5MB
1 py Energy train          51.545 sec   10.228 sec   13.154 sec   0.0 ms       11.384 sec   2.874 sec    89.185 sec   2403.5MB
2 cu Energy + Force train  14.275 sec   10.024 sec   85.423 sec   51.380 sec   7.396 sec    5.494 sec    173.992 sec  3577.5MB
3 py Energy + Force train  51.305 sec   9.951 sec    271.078 sec  107.252 sec  7.835 sec    4.941 sec    452.362 sec  7307.5MB

benchmark on tesla-v100 batchsize: 2560

RUN                        Total AEV    Forward      Backward     Force        Optimizer    Others       Epoch time   GPU
0 cu Energy train          3.355 sec    4.470 sec    4.685 sec    0.0 ms       3.508 sec    2.223 sec    18.241 sec   2780.8MB
1 py Energy train          19.682 sec   4.149 sec    4.663 sec    0.0 ms       3.495 sec    2.220 sec    34.209 sec   4038.8MB
2 cu Energy + Force train  3.351 sec    4.200 sec    27.402 sec   16.514 sec   3.467 sec    4.556 sec    59.490 sec   7492.8MB
3 py Energy + Force train  19.964 sec   4.176 sec    91.866 sec   36.554 sec   3.473 sec    5.403 sec    161.435 sec  8034.8MB
lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging 1c296f027f8cfa9d2cc9414527e12e6287e4b93b into efae6d9d6a359722ba3354c0efe3e61a7888f03d - view on LGTM.com

fixed alerts:

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging 2c319c41d600a230092cb221194eab5d2a8488cd into efae6d9d6a359722ba3354c0efe3e61a7888f03d - view on LGTM.com

fixed alerts:

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging 196213d6a8abf0045df6a8ac50ae60096f1a916c into efae6d9d6a359722ba3354c0efe3e61a7888f03d - view on LGTM.com

fixed alerts:

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging d037e881878ca3dc66f4045f1c57c80aad073bcd into efae6d9d6a359722ba3354c0efe3e61a7888f03d - view on LGTM.com

fixed alerts:

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging cb24951eec6ca2b4caeb1b5b1f8cfd5616828e58 into efae6d9d6a359722ba3354c0efe3e61a7888f03d - view on LGTM.com

fixed alerts:

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging 34a46a4e2623b7dcc837b9b062bb50ca43cfd7af into efae6d9d6a359722ba3354c0efe3e61a7888f03d - view on LGTM.com

fixed alerts:

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging 433d907340e53aa1be16f2b51361818f1af511b7 into efae6d9d6a359722ba3354c0efe3e61a7888f03d - view on LGTM.com

fixed alerts:

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging 8115d0723a57b68164e347abc95d8e1e1d4ef321 into efae6d9d6a359722ba3354c0efe3e61a7888f03d - view on LGTM.com

fixed alerts:

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging 733723eb648fab3d84fbaa740d8596a38337122b into efae6d9d6a359722ba3354c0efe3e61a7888f03d - view on LGTM.com

fixed alerts:

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging 2afa01a6352dbc2de43833d92894be91d21cde0b into efae6d9d6a359722ba3354c0efe3e61a7888f03d - view on LGTM.com

fixed alerts: