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mdimechanic.yml
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mdimechanic.yml
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code_name: 'Tinker 9'
docker:
image_name: 'mdi/tinker9'
gpu:
type: 'nvidia'
build_image:
- pip3 install setuptools
- pip3 install packaging
- git clone https://github.com/MolSSI-MDI/MDI_Library.git
- cd MDI_Library
- pip3 install .
- echo "umask 000" >> ~/.profile
- echo "umask 000" >> ~/.bashrc
build_engine:
- |
if [ ! -d "/repo/build/tinker9" ]; then
git clone https://github.com/MolSSI-MDI/tinker9.git --branch mdi /repo/build/tinker9
fi
- mkdir -p /repo/build/tinker9/build
- cd /repo/build/tinker9/build
- FC=gfortran compute_capability=70 gpu_lang=CUDA cmake -DMDI=ON ..
- make VERBOSE=1
#- make test
validate_engine:
- cd /repo/tests/water
- /repo/build/tinker9/build/dynamic9 tinker.xyz /repo/build/tinker9/params/amoebabio09.prm -k tinker.key 100 1.0 0.1 4 298.0 1.0 > tinker.out
engine_tests:
# Provide at least one example input that can be used to test your code's MDI functionality
script:
- echo "Insert commands to run an example calculation here"
- cd /repo/tests/water
- echo "${MDI_OPTIONS}" > mdi_options.txt
- /repo/build/tinker9/build/dynamic9 tinker.xyz /repo/build/tinker9/params/amoebabio09.prm -k tinker.key -mdi "${MDI_OPTIONS}" 10 1.0 0.1 4 298.0 1.0 > tinker.out
run_scripts:
water:
containers:
container1:
image: 'mdi/tinker9:dev'
script:
- cd /repo/tests/water
- /repo/build/tinker9/build/dynamic9 tinker.xyz /repo/build/tinker9/params/amoebabio09.prm -k tinker.key 1000 1.0 0.1 4 298.0 1.0 > tinker.out
driver:
containers:
container1:
image: 'mdi/tinker9:dev'
script:
- cd /repo/tests/water
- /repo/build/tinker9/build/dynamic9 tinker.xyz /repo/build/tinker9/params/amoebabio09.prm -k tinker.key -mdi "-role ENGINE -name Tinker9 -method TCP -port 8021 -hostname localhost" 100 1.0 0.1 4 298.0 1.0 > tinker.out &
- python3 driver.py -mdi "-role DRIVER -name driver -method TCP -port 8021" &
- wait
driver_mpi:
containers:
container1:
image: 'mdi/tinker9:dev'
script:
- cd /repo/tests/water
- mpirun -n 1 /repo/build/tinker9/build/dynamic9 tinker.xyz /repo/build/tinker9/params/amoebabio09.prm -k tinker.key -mdi "-role ENGINE -name Tinker9 -method MPI" 100 1.0 0.1 4 298.0 1.0 ':' python3 driver.py -mdi "-role DRIVER -name driver -method MPI"