48 lines
1.1 KiB
YAML
48 lines
1.1 KiB
YAML
version: '3.8'
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services:
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gromacs:
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build:
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context: .
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dockerfile: Dockerfile.3.gromacs
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args:
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CACHEBUST: 1
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BASE: "hotwa/gromacs"
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TAG_VERSION: "micromamba"
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PLUMED_VERSION: "2.9.2"
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FFTW_VERSION: "3.3.10"
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GROMACS_VERSION: "2021.7"
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CUDA_ARCH: "75;86;89"
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BUILDKIT_INLINE_CACHE: 1
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# env_file:
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# - .env
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container_name: cuda_3
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pull_policy: if_not_present
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ulimits:
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memlock:
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soft: -1
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hard: -1
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restart: unless-stopped
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image: hotwa/gromacs:gromacs
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# privileged: true
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# cap_add:
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# - ALL
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# - CAP_SYS_PTRACE
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# shm_size: '16gb'
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environment:
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- NVIDIA_VISIBLE_DEVICES=all
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- NVIDIA_DRIVER_CAPABILITIES=compute,utility
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- TMPDIR=/var/tmp
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# ports:
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# - "53322:2222"
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# network_mode: host
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# command: ["/usr/sbin/sshd", "-D"]
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command: ["tail", "-f", "/dev/null"]
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deploy:
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resources:
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reservations:
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devices:
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- driver: nvidia
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count: all
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capabilities: [gpu]
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