version: '3.8'

services:
  gromacs:
    build: 
      context: .
      dockerfile: Dockerfile.gromacs_amber
      args: 
        CACHEBUST: 1
        TAG_VERSION: "12.4.1-cudnn-devel-ubuntu22.04"
        PLUMED_VERSION: "2.9.1"
        FFTW_VERSION: "3.3.10"
        BUILDKIT_INLINE_CACHE: 1
    # env_file:
    #   - .env
    volumes:
      - ./data:/data
    container_name: gromacs_amber
    pull_policy: if_not_present
    ulimits:
      memlock:
        soft: -1
        hard: -1
    restart: unless-stopped
    image: hotwa/gromacs:amber
    privileged: true
    cap_add:
      - ALL
      - CAP_SYS_PTRACE
    shm_size: '16gb'
    environment:
      - NVIDIA_VISIBLE_DEVICES=all
      - NVIDIA_DRIVER_CAPABILITIES=compute,utility
      - TMPDIR=/var/tmp
    ports:
      - "53322:2222" 
    # network_mode: host
    command: ["/usr/sbin/sshd", "-D"]
    deploy:
      resources:
        reservations:
          devices:
            - driver: nvidia
              count: all
              capabilities: [gpu]