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remove env variables in Docker entrypoint -- seem to slow down torch …
…multiprocessing somehow
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@@ -57,7 +57,7 @@ ARG PARSL_VERSION | |
ARG GPU_LIBRARY | ||
RUN /bin/bash -c -o pipefail \ | ||
"source /opt/venv/bin/activate && \ | ||
pip install --no-cache-dir wandb plotly plumed && \ | ||
pip install --no-cache-dir wandb plotly plumed 'numpy<2.0.0' && \ | ||
pip install --no-cache-dir git+https://github.com/i-pi/i-pi.git@66eba29 && \ | ||
pip install --no-cache-dir torch==2.1 --index-url https://download.pytorch.org/whl/${GPU_LIBRARY} && \ | ||
pip install --no-cache-dir git+https://github.com/acesuit/[email protected]" | ||
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@@ -69,10 +69,6 @@ RUN /bin/bash -c -o pipefail \ | |
RUN echo '#!/bin/bash' >> /opt/entry.sh && \ | ||
echo 'source /opt/venv/bin/activate' >> /opt/entry.sh && \ | ||
echo 'export PLUMED_KERNEL=/usr/local/plumed/lib/libplumedKernel.so' >> /opt/entry.sh && \ | ||
echo 'export OMP_PROC_BIND=close' >> /opt/entry.sh && \ | ||
echo 'export OMP_SCHEDULE=static' >> /opt/entry.sh && \ | ||
echo 'export KMP_AFFINITY=granularity=fine,compact,1,0' >> /opt/entry.sh && \ | ||
echo 'export KMP_BLOCKTIME=1' >> /opt/entry.sh && \ | ||
echo '"$@"' >> /opt/entry.sh | ||
RUN chmod +x /opt/entry.sh | ||
ENTRYPOINT ["/opt/entry.sh"] | ||
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