DrugSimulationGPU/Singularity.def at master · kit-cml/DrugSimulationGPU · GitHub

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Bootstrap: docker
From: nvidia/12.2.2-runtime-ubuntu20.04
Stage: builder

%files
. .
bin/drugs /app/drugs
bin/result /app/result
bin/input_deck_example.txt /app/input_deck_example.txt
%files from builder
/app/bin/drug_sim /app/
%post
# Stage 1: Build environment with CUDA and necessary tools (Ubuntu-based)

mkdir -p /app
cd /app

# Set non-interactive environment
DEBIAN_FRONTEND=noninteractive

# Install essential build tools (Ubuntu-specific packages)
apt-get update && apt-get install -y \
make \
cmake \
nano \
libtool \
libjson-c-dev \
libcurl4-openssl-dev \
libc6-dev-i386 \
wget \
g++ \
&& rm -rf /var/lib/apt/lists/*

# Download and install cuDNN manually
# https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/
wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/libcudnn8_8.9.5.29-1+cuda12.2_amd64.deb \
&& dpkg -i libcudnn8_8.9.5.29-1+cuda12.2_amd64.deb \
&& rm libcudnn8_8.9.5.29-1+cuda12.2_amd64.deb


# Copy project files

# Compile each project with nvcc
make

# RUN make -C project3
# Add more commands for additional projects

##------------------------------------------------------------------------------------

# Stage 2: Minimal runtime environment (Ubuntu-based)
# Use runtime to save some space, but if there any error, try to switch to devel
# FROM nvidia/cuda:12.2.2-devel-ubuntu20.04

# Install essential build tools (Ubuntu-specific packages)
apt-get update && apt install glibc-source -y

mkdir -p /app
cd /app

# Copy compiled binaries from the builder stage

# Copy files from the host machine
# Run the binary file
# CMD ["./drug_sim"]
%environment
export DEBIAN_FRONTEND=noninteractive
%runscript
cd /app
exec /bin/bash "$@"
%startscript
cd /app
exec /bin/bash "$@"