USAGE_AURORA.md

Benchmarking AutoDock-Aurora

1. Clone AutoDock-Aurora and scripts

git clone --single-branch --branch sx-aurora --recursive https://github.com/esa-tu-darmstadt/AutoDock-Aurora.git
cd AutoDock-Aurora

git clone https://github.com/L30nardoSV/reproduce-ia3-2021-moldocking-vector.git

2. Compile and copy binaries into main folder

The compilation command below is a general one, so make sure to e.g., enable multiple processes, if desired.

mkdir bin && make CONFIG=RELEASE OMP=YES
cp bin/autodock-aurora reproduce-ia3-2021-moldocking-vector/
mkdir reproduce-ia3-2021-moldocking-vector/bin && cp bin/libkernel_ga.so reproduce-ia3-2021-moldocking-vector/bin

3. Run benchmarks

cd reproduce-ia3-2021-moldocking-vector
cp -rf ../ad-gpu_miniset_20 .
./evaluate_autodock_aurora.sh