Bootstrap: docker
From: nvidia/cuda:12.9.1-devel-ubuntu24.04

%post
    # --- 1. Preparação do Sistema ---
    export DEBIAN_FRONTEND=noninteractive
    export CUDA_HOME=/usr/local/cuda
    export PATH=$CUDA_HOME/bin:$PATH
    export LD_LIBRARY_PATH=$CUDA_HOME/lib64:$LD_LIBRARY_PATH
    
    apt update
    apt-mark hold $(apt-cache pkgnames | grep -E "^cuda|^libnvidia|^libcudnn") 2>/dev/null || true
    apt upgrade -y
    
    nvcc --version
    cat /etc/os-release
    uname -r
    g++ --version
    ldd --version
    
    apt install -y \
        build-essential \
        libboost-all-dev \
        cmake \
        unzip \
        bzip2 \
        file \
        gcc \
        g++ \
        gfortran \
        perl \
        gawk \
        curl \
        git \
        hwloc \
        libhwloc-dev \
        libopenblas-dev \
        liblapack-dev \
        libfftw3-dev \
        wget \
        ca-certificates
    
    apt autoremove -y
    apt autoclean -y
    
    ln -fs /usr/share/zoneinfo/America/Sao_Paulo /etc/localtime
    dpkg-reconfigure -f noninteractive tzdata

    # --- 2. Compilação do GROMACS ---
    GROMACS_VERSION=2026.2
    
    cd /opt
    wget https://download.pytorch.org/libtorch/cu128/libtorch-shared-with-deps-2.10.0%2Bcu128.zip
    unzip libtorch-shared-with-deps-2.10.0+cu128.zip
    rm libtorch-shared-with-deps-2.10.0+cu128.zip
    mv libtorch /usr/local/libtorch

    wget https://ftp.gromacs.org/gromacs/gromacs-${GROMACS_VERSION}.tar.gz
    tar xfz gromacs-${GROMACS_VERSION}.tar.gz
    cd gromacs-${GROMACS_VERSION}
    
    mkdir build
    cd build
    
    cmake .. \
        -DCMAKE_BUILD_TYPE=Release \
        -DGMX_BUILD_OWN_FFTW=ON \
        -DREGRESSIONTEST_DOWNLOAD=ON \
        -DGMX_SIMD=AVX_512 \
        -DGMX_GPU=CUDA \
        -DCUDAToolkit_ROOT=/usr/local/cuda \
        -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda \
        -DGMX_HWLOC=ON \
        -DGMX_USE_PLUMED=ON \
        -DGMX_USE_COLVARS=INTERNAL \
        -DGMX_NNPOT=TORCH \
        -DCMAKE_PREFIX_PATH="/usr/local/libtorch;/usr/local/cuda" \
        -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs

    make -j$(nproc)
    make install -j$(nproc)
    
%environment
    # --- Variáveis do GROMACS (Definições) ---
    export GMXBIN=/usr/local/gromacs/bin
    export GMXLDLIB=/usr/local/gromacs/lib
    export GMXMAN=/usr/local/gromacs/share/man
    export GMXDATA=/usr/local/gromacs/share/gromacs
    export PATH=$GMXBIN:$PATH
    export LD_LIBRARY_PATH=$GMXLDLIB:/usr/local/cuda/lib64:$LD_LIBRARY_PATH
    export MANPATH=$GMXMAN:$MANPATH

%runscript
    echo "Conteiner GROMACS Classic iniciado..."
    echo "Autor: Patrick Allan dos Santos Faustino, PhD"
    exec "$@"

%labels
    Author "Patrick Allan dos Santos Faustino"
    Version "2026.06.19"
    Stack "Ubuntu 24.04 | CUDA 12 (sm_89) | GROMACS 2026.2 with NNPOT"