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ALCHEMI Batched Molecular Dynamics
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NVIDIA
ALCHEMI Batched Molecular Dynamics

Atomistic Molecular Dynamics NIM with machine learning interatomic potentials.

LayerLabelCreated
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4LABEL
model.manifest.yaml=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
03/18/2026 9:30 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
/opt/nim/entrypoint.sh
03/18/2026 9:30 PM UTC
sha256:4f4fb700ef54461cfa02571ae0db9a0dc1e0cdb5577484a6d75e68dc38e8acc1WORKDIR
/home/nvs
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sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4USER
nvs
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sha256:474cb80bce927adbba06ea637b81bc0a6e2931595f6c1f097aa92eefc7091c32RUN
PIP_INDEX_URL=https://urm.nvidia.com/artifactory/api/pypi/nv-shared-pypi/simple sed -i 's/\r$//' $NIM_DIR_PATH/entrypoint.sh &&
  chown 1000:1000 $NIM_DIR_PATH/entrypoint.sh
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sha256:f66ecca5b02889763d56e3e7cfe5aaffa5968df9b815dbcf54c45825dad56f0dRUN
RUN |1 PIP_INDEX_URL=https://urm.nvidia.com/artifactory/api/pypi/nv-shared-pypi/simple /bin/sh -c touch $NIM_DIR_PATH/entrypoint.sh &&
  chmod +x $NIM_DIR_PATH/entrypoint.sh &&
  cat > $NIM_DIR_PATH/entrypoint.sh <<-'ENTRYPOINT' #!/usr/bin/env bash set -eu export ALCHEMI_NIM_DISABLE_MODEL_DOWNLOAD="${NIM_DISABLE_MODEL_DOWNLOAD:-}" export NIM_DISABLE_MODEL_DOWNLOAD=true exec /bin/bash -c "$SERVER_START_SCRIPT_PATH" ENTRYPOINT # buildkit
03/18/2026 9:30 PM UTC
sha256:99119a7e0746650aef3942e24a1daf6def74b3c71855044e0e4b945dde4af7f8RUN
PIP_INDEX_URL=https://urm.nvidia.com/artifactory/api/pypi/nv-shared-pypi/simple sed -i 's/\r$//' $SERVER_START_SCRIPT_PATH
03/18/2026 9:30 PM UTC
sha256:a07452946fb1306a55e5d3c4967b7d770f8634977d69fa06ea4eb2eae40a20a3RUN
RUN |1 PIP_INDEX_URL=https://urm.nvidia.com/artifactory/api/pypi/nv-shared-pypi/simple /bin/sh -c triton-config-gen --request-model alchemi_nim_tools.data_models.BMDRequest --response-model alchemi_nim_tools.data_models.BMDTritonResponse --model-name BMD --output ${NIM_TRITON_REPO}/BMD/config.pbtxt &&
  touch $SERVER_START_SCRIPT_PATH &&
  chmod a+rx $SERVER_START_SCRIPT_PATH &&
  cat > $SERVER_START_SCRIPT_PATH <<-EOF #!/usr/bin/env bash set -eu # SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved. # SPDX-License-Identifier: LicenseRef-NvidiaProprietary start_server EOF # buildkit
03/18/2026 9:30 PM UTC
sha256:2942ca128441908141f4bfe2fd501ad12fd7a8d06042bf2963a375e3b3ebcb02RUN
PIP_INDEX_URL=https://urm.nvidia.com/artifactory/api/pypi/nv-shared-pypi/simple groupadd --gid 1000 --non-unique nvs &&
  useradd --create-home --shell /usr/sbin/nologin --uid 1000 --non-unique --gid 1000 nvs &&
  chown -R 1000:1000 $NIM_DIR_PATH $NIM_TRITON_REPO /home/nvs &&
  for c in /root/.cache /home/nvs/.cache; do [ -d "$c" ] ||
  continue; find "$c" -type d -name .git -prune -exec rm -rf {} + 2>/dev/null ||
  true; find "$c" -type f \( -name .gitignore -o -name .gitmodules -o -name .gitattributes \) -delete 2>/dev/null ||
  true; done
03/18/2026 9:30 PM UTC
sha256:4f4fb700ef54461cfa02571ae0db9a0dc1e0cdb5577484a6d75e68dc38e8acc1RUN
PIP_INDEX_URL=https://urm.nvidia.com/artifactory/api/pypi/nv-shared-pypi/simple ulimit -n 65535
03/18/2026 9:30 PM UTC
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