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subhajitroy/gromacs-swaxs:2025.0-cuda12.8-gpu-mpi

Index digest

sha256:420b0015bbcb3057fec28ffe893996d88491f34ae58df7bf68103169087378b4

OS/ARCH

linux/amd64

Compressed size

5.12 GB

Last pushed

7 months by subhajitroy

Type

Image

Manifest digest

sha256:050fdd1806278d561169060d790bc817a8fb49171351b3d753af3d4162703adf

Image Layers

Image Layers

1ARG RELEASE0 B
2ARG LAUNCHPAD_BUILD_ARCH0 B
3LABEL org.opencontainers.image.ref.name=ubuntu0 B
4LABEL org.opencontainers.image.version=24.040 B
5ADD file ... in / 28.38 MB
6CMD ["/bin/bash"]0 B
7ENV NVARCH=x86_640 B
8ENV NVIDIA_REQUIRE_CUDA=cuda>=12.8 brand=unknown,driver>=470,driver<471 brand=grid,driver>=470,driver<471 brand=tesla,driver>=470,driver<4710 B
9ENV NV_CUDA_CUDART_VERSION=12.8.90-10 B
10ARG TARGETARCH0 B
11LABEL maintainer=NVIDIA CORPORATION <[email protected]>0 B
12RUN |1 TARGETARCH=amd64 /bin/sh -c6.63 MB
13ENV CUDA_VERSION=12.8.10 B
14RUN |1 TARGETARCH=amd64 /bin/sh -c61.31 MB
15RUN |1 TARGETARCH=amd64 /bin/sh -c183 B
16ENV PATH=/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin0 B
17ENV LD_LIBRARY_PATH=/usr/local/cuda/lib640 B
18COPY NGC-DL-CONTAINER-LICENSE / # buildkit6.72 KB
19ENV NVIDIA_VISIBLE_DEVICES=all0 B
20ENV NVIDIA_DRIVER_CAPABILITIES=compute,utility0 B
21ENV NV_CUDA_LIB_VERSION=12.8.1-10 B
22ENV NV_NVTX_VERSION=12.8.90-10 B
23ENV NV_LIBNPP_VERSION=12.3.3.100-10 B
24ENV NV_LIBNPP_PACKAGE=libnpp-12-8=12.3.3.100-10 B
25ENV NV_LIBCUSPARSE_VERSION=12.5.8.93-10 B
26ENV NV_LIBCUBLAS_PACKAGE_NAME=libcublas-12-80 B
27ENV NV_LIBCUBLAS_VERSION=12.8.4.1-10 B
28ENV NV_LIBCUBLAS_PACKAGE=libcublas-12-8=12.8.4.1-10 B
29ENV NV_LIBNCCL_PACKAGE_NAME=libnccl20 B
30ENV NV_LIBNCCL_PACKAGE_VERSION=2.25.1-10 B
31ENV NCCL_VERSION=2.25.1-10 B
32ENV NV_LIBNCCL_PACKAGE=libnccl2=2.25.1-1+cuda12.80 B
33ARG TARGETARCH0 B
34LABEL maintainer=NVIDIA CORPORATION <[email protected]>0 B
35RUN |1 TARGETARCH=amd64 /bin/sh -c1.92 GB
36RUN |1 TARGETARCH=amd64 /bin/sh -c58.22 KB
37COPY entrypoint.d/ /opt/nvidia/entrypoint.d/ # buildkit1.64 KB
38COPY nvidia_entrypoint.sh /opt/nvidia/ # buildkit1.49 KB
39ENV NVIDIA_PRODUCT_NAME=CUDA0 B
40ENTRYPOINT ["/opt/nvidia/nvidia_entrypoint.sh"]0 B
41ENV NV_CUDA_LIB_VERSION=12.8.1-10 B
42ENV NV_CUDA_CUDART_DEV_VERSION=12.8.90-10 B
43ENV NV_NVML_DEV_VERSION=12.8.90-10 B
44ENV NV_LIBCUSPARSE_DEV_VERSION=12.5.8.93-10 B
45ENV NV_LIBNPP_DEV_VERSION=12.3.3.100-10 B
46ENV NV_LIBNPP_DEV_PACKAGE=libnpp-dev-12-8=12.3.3.100-10 B
47ENV NV_LIBCUBLAS_DEV_VERSION=12.8.4.1-10 B
48ENV NV_LIBCUBLAS_DEV_PACKAGE_NAME=libcublas-dev-12-80 B
49ENV NV_LIBCUBLAS_DEV_PACKAGE=libcublas-dev-12-8=12.8.4.1-10 B
50ENV NV_CUDA_NSIGHT_COMPUTE_VERSION=12.8.1-10 B
51ENV NV_CUDA_NSIGHT_COMPUTE_DEV_PACKAGE=cuda-nsight-compute-12-8=12.8.1-10 B
52ENV NV_NVPROF_VERSION=12.8.90-10 B
53ENV NV_NVPROF_DEV_PACKAGE=cuda-nvprof-12-8=12.8.90-10 B
54ENV NV_LIBNCCL_DEV_PACKAGE_NAME=libnccl-dev0 B
55ENV NV_LIBNCCL_DEV_PACKAGE_VERSION=2.25.1-10 B
56ENV NCCL_VERSION=2.25.1-10 B
57ENV NV_LIBNCCL_DEV_PACKAGE=libnccl-dev=2.25.1-1+cuda12.80 B
58ARG TARGETARCH0 B
59LABEL maintainer=NVIDIA CORPORATION <[email protected]>0 B
60RUN |1 TARGETARCH=amd64 /bin/sh -c2.8 GB
61RUN |1 TARGETARCH=amd64 /bin/sh -c87.42 KB
62ENV LIBRARY_PATH=/usr/local/cuda/lib64/stubs0 B
63ARG GMX_VERSION=2025.00 B
64ARG GMX_SIMD=AVX2_2560 B
65ENV DEBIAN_FRONTEND=noninteractive0 B
66RUN |2 GMX_VERSION=2025.0 GMX_SIMD=AVX2_256 /bin/sh227.14 MB
67WORKDIR /opt32 B
68RUN |2 GMX_VERSION=2025.0 GMX_SIMD=AVX2_256 /bin/sh41.78 MB
69WORKDIR /opt/gromacs-2025.032 B
70RUN |2 GMX_VERSION=2025.0 GMX_SIMD=AVX2_256 /bin/sh144 B
71WORKDIR /opt/gromacs-2025.0/build32 B
72RUN |2 GMX_VERSION=2025.0 GMX_SIMD=AVX2_256 /bin/sh52.45 MB
73ENV PATH=/usr/local/gromacs/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin0 B
74ENV LD_LIBRARY_PATH=/usr/local/gromacs/lib:/usr/local/cuda/lib640 B
75CMD ["bash"]0 B
76ENV DEBIAN_FRONTEND=noninteractive0 B
77RUN /bin/sh -c apt-get update3.16 MB
78WORKDIR /opt/gromacs-swaxs122 B
79COPY bin/swaxs /usr/local/bin/swaxs # buildkit1.59 KB
80COPY tests /opt/gromacs-swaxs/tests # buildkit1.93 KB
81RUN /bin/sh -c chmod +x32 B
82ENTRYPOINT ["swaxs"]0 B
83CMD ["help"]0 B

Command

 ARG RELEASE