NAMD | NVIDIA NGC

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NAMD

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UIUC

NAMD

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD uses the popular molecular graphics program VMD for simulation setup and trajectory analysis.

Layer	Label		Created
sha256:f0850a606257c6f3917b854cf51691764b2eb20da1b478e4cb144ecf8a25eb00	RUN	`apt update && apt upgrade -y openssl libssl1.1`	04/04/2023 8:49 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4	ENV	`PATH=/usr/local/namd/:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin`	04/04/2023 8:48 PM UTC
sha256:70ed568596c605b4f6ccaea377b2d5fb85fe7a904a3457e77cc3354631ae94ba	COPY	`multi:ae8658490e8d58cae58b4769274e322faae63a19963e23895e9e6a81e99e1bad in /usr/local/namd/`	04/04/2023 8:48 PM UTC
sha256:7107a82f77ddc23d469110bb1c81942808b5ecf69f7dc88b3d07785fa740800e	RUN	`mkdir -p /usr/local/namd/`	04/04/2023 8:48 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4	ENTRYPOINT	`/opt/nvidia/nvidia_entrypoint.sh`	12/14/2022 9:20 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4	ENV	`NVIDIA_CUDA_END_OF_LIFE=1`	12/14/2022 9:20 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4	ENV	`NVIDIA_PRODUCT_NAME=CUDA`	12/14/2022 9:20 PM UTC
sha256:90b8907a1fe6017f60edffefa0f7d6eff858681ee68cfab29cb7e6996a318d4c	COPY	`nvidia_entrypoint.sh /opt/nvidia/`	12/14/2022 9:20 PM UTC
sha256:d0feb40ce8f53c8b55476d759b79766f8861baffaeaeab737b5887409d090640	COPY	`entrypoint.d/ /opt/nvidia/entrypoint.d/`	12/14/2022 9:20 PM UTC
sha256:3c15bc552b069198ac32b23388e94ad7a9a61a12e29e3b8f9af770ab1a4fa2ac	RUN	`TARGETARCH=amd64 apt-mark hold ${NV_LIBCUBLAS_PACKAGE_NAME} ${NV_LIBNCCL_PACKAGE_NAME}`	12/14/2022 9:20 PM UTC