Dear all,
Recently, I have tried to install AMBER24 on Frontier. I need HIP support
during installation because it has AMD GPUs to accelerate the MD
simulations. Going through the manual, I learned that I need a keyword
(-DHIP=ON) in the run_cmake file to install the pmemd.hip or pmemd.hip.MPI
executable. I have loaded the required modules to configure AMBER24. But it
ends up with an error message related to FindHipCUDA. I have attached the
cmake.log file and also the snippet of the run_cmake file herewith.
Please let me know if anyone has any ideas about this error and how to
resolve it.
*run_cmake:*
# Assume this is Linux:
cmake $AMBER_PREFIX/amber24_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber24 \
-DCOMPILER=GNU -DHIP=ON -DHIP_TOOLKIT_ROOT_DIR=/opt/rocm-6.2.4 \
-DMPI=FALSE -DCUDA=FALSE -DINSTALL_TESTS=TRUE \
-DDOWNLOAD_MINICONDA=FALSE -DAPPLY_UPDATES=TRUE \
-DUSE_CONDA_LIBS=TRUE \
2>&1 | tee cmake.log
*Best,*
*Satyajit Khatua*
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- application/octet-stream attachment: cmake.log
Received on Fri Apr 11 2025 - 15:00:02 PDT
