remove env variables in Docker entrypoint -- seem to slow down torch …

…multiprocessing somehow

Dockerfile

@@ -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/${GPU_LIBRARY} && \
      pip install --no-cache-dir git+https://github.com/acesuit/[email protected]"
@@ -69,10 +69,6 @@ RUN /bin/bash -c -o pipefail \
 RUN echo '#!/bin/bash' >> /opt/entry.sh && \
     echo 'source /opt/venv/bin/activate' >> /opt/entry.sh && \
     echo 'export PLUMED_KERNEL=/usr/local/plumed/lib/libplumedKernel.so' >> /opt/entry.sh && \
-    echo 'export OMP_PROC_BIND=close' >> /opt/entry.sh && \
-    echo 'export OMP_SCHEDULE=static' >> /opt/entry.sh && \
-    echo 'export KMP_AFFINITY=granularity=fine,compact,1,0' >> /opt/entry.sh && \
-    echo 'export KMP_BLOCKTIME=1' >> /opt/entry.sh && \
     echo '"$@"' >> /opt/entry.sh
 RUN chmod +x /opt/entry.sh
 ENTRYPOINT ["/opt/entry.sh"]