58 lines
1.4 KiB
YAML
Executable File
58 lines
1.4 KiB
YAML
Executable File
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.gromacs_amber
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args:
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CACHEBUST: 1
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TAG_VERSION: "12.4.1"
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PLUMED_VERSION: "2.9.1"
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FFTW_VERSION: "3.3.10"
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BUILDKIT_INLINE_CACHE: 1
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# env_file:
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# - .env
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volumes:
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- ./data:/data
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container_name: gromacs
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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:amber
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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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# devices:
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# - /dev/infiniband/rdma_cm
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# - /dev/infiniband/uverbs0
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# - /dev/infiniband/uverbs1
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# - /dev/infiniband/uverbs2
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# - /dev/infiniband/uverbs3
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# - /dev/infiniband/uverbs4
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# - /dev/infiniband/uverbs5
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# - /dev/infiniband/uverbs6
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# - /dev/infiniband/uverbs7
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# - /dev/infiniband/uverbs8
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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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# - UCX_NET_DEVICES=mlx5_0:1,mlx5_1:1,mlx5_2:1,mlx5_4:1,mlx5_5:1,mlx5_6:1,mlx5_7:1,mlx5_8:1
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# network_mode: host
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command: ["/usr/sbin/sshd", "-D"]
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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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