@echo Setup environment
set HOMEPATH=%CD%
set PATH=%CD%;%CD%\Library\usr\bin;%CD%\Library\bin;C:\Windows\system32;C:\Windows
set PYTHONPATH=%CD%\Lib\python3.9\site-packages
set SYSTEMROOT=C:\Windows

@echo Create a temporary directory
set TEMP=%CD%\tmp
mkdir %TEMP%

@echo Install AToM
set REPO_URL=git+https://github.com/raimis/AToM-OpenMM.git@d7931b9a6217232d481731f7589d64b100a514ac
python.exe -m pip install %REPO_URL% || exit 14
python.exe -m pip list

@echo Configure AToM
echo localhost,0:%CUDA_DEVICE%,1,CUDA,,%TEMP% > nodefile

@echo Extract restart
tar.exe xjvf restart.tar.bz2 || true

@echo Run AToM
set CONFIG_FILE=BACE_m3d_m7a_asyncre.cntl
python.exe Scripts\rbfe_explicit_sync.py %CONFIG_FILE% || exit 22

@echo Save output
tar.exe cjvf output.tar.bz2 run.log r*/*.out r*/*.dcd || true

@echo Save restart
tar.exe cjvf restart.tar.bz2 r*/*.xml