Skip to main content
ContainersNVIDIADeepSeek-R1NVIDIALlama-3.1-Nemotron-70B-InstructNVIDIAPyTorch
CollectionsNVIDIAOmniverse Kit (FB)NVIDIADeepStream SDKNVIDIAOmniverse Kit App Streaming
ModelsNVIDIAStyleGAN3 pretrained modelsNVIDIAPeopleNetNVIDIATrafficCamNet
ResourcesNVIDIARiva Skills Quick Start
Helm ChartsNVIDIAGPU OperatorNVIDIANVIDIA NIM Operator
DeePMD-kit
DeePMD-kit
Container
DeePMD-kit
DeePMD-kit

DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning based model of interatomic potential energy and force field and to perform molecular dynamics (MD).

LayerLabelCreated
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "--build_base_dir=/usr/local/lammps" "--build_default=gpu_native" "-entrypoint=/opt/nvidia/nvidia_entrypoint.sh"]
05/06/2022 8:46 PM UTC
sha256:6dfebd1b2af81d02c8ee43e49c9996c59778fe197303e794c5125aad8783bd10COPY
multi:56b9ac5005e017b2741925c7e8f299c903d0796b2f92ffa721a7996736293f5e in /usr/src/
05/06/2022 8:46 PM UTC
sha256:a1c5b9c31b6f23accdf1424ebc8ddec7586a6704e474bcf420abd4c098615024COPY
file:b24c557a750ad68d818204b07988269fc237aa0a39c25edfe26d1bfb3bcc649b in /usr/bin/nventry
05/06/2022 8:46 PM UTC
sha256:4940365cfb060d71fb1f30eff8ff735a38e731cedbe2504251a7c36100dedc44RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends hwloc libgomp1 &&
  rm -rf /var/lib/apt/lists/*
05/06/2022 8:46 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
LD_LIBRARY_PATH={deepmd_kit_prefix}/lib:/usr/local/lammps/sm70/lib:/usr/local/cuda/lib:/usr/local/cuda/lib64:/usr/local/fftw/lib:/usr/local/fftw/lib:/usr/local/cuda/extras/CUPTI/lib64:/usr/local/cuda/compat/lib:/usr/local/nvidia/lib:/usr/local/nvidia/lib64 PATH=/usr/local/lammps/sm70/bin:/usr/local/mpi/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/local/ucx/bin:/opt/tensorrt/bin
05/06/2022 8:46 PM UTC
sha256:3f9f589c313eec9803527172faccdb22d66ef29b8b466174f9b0cf69e238d48bRUN
pip install --upgrade nltk dpdata &&
  apt update &&
  apt upgrade -y &&
  ldconfig
05/06/2022 8:46 PM UTC
sha256:86f0e75e309e0066578f6dbe3fbf635f11ba9aa878fd9e00b64a73608688fc5dCOPY
file:02473a61e02647ea994b09804b27390091f03aa8c08f5b81ce304055a919dc08 in /usr/local/bin/dp
05/06/2022 8:45 PM UTC
sha256:4e83e7572c95e0c8ad2a7f841a375cc25c97341cc26f8d5066f0431f15eb1234COPY
dir:0b90790c36baee592afee04ef5e9ac4c537bf876321b14bf0f7cfb13c67ca7c7 in /usr/local/lib/python3.8/dist-packages/
05/06/2022 8:44 PM UTC
sha256:ccb1ee7571e0c6f89b6b4c7fce6ab0f5be4dc6fdff6f13e7c008f11308252b5cCOPY
dir:d85c5a6dc763bb90b7ecbf5c74dd52003a3bae37882e745b29bd19018bcee279 in /usr/local/lammps/sm80
05/06/2022 8:42 PM UTC
sha256:6b75d435bb1ab7c49db3054a55df02fb7deae4445127ffbc3255e420f186e317COPY
dir:6c73fabc220cae0e27a7520b6677f84b034a989370fb050186fdce76d36c10ff in /usr/local/lammps/sm70
05/06/2022 8:42 PM UTC
1-10 of 131 items

Modal Content

NVIDIA uses cookies to improve your experience on our web site. We and our third-party partners also use cookies and other tools to collect and record information you provide as well as information about your interactions with our websites for performance improvement, analytics, and to assist in marketing efforts. By clicking "Accept All", you consent to our use of cookies and other tools as described in our Cookie Policy. You can manage your cookie settings by clicking on "Manage Settings." By continuing to use this site or by clicking one of the buttons below, you agree to our Terms of Service (which contains important waivers). Please see our Privacy Policy for more information on our privacy practices.

Manage Settings