amd / openmm-hip

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Conda version isn't working #19

Closed gorgW closed 5 days ago

gorgW commented 1 week ago

When I build the plugin, it works fine and hip platform is there, while when I use Conda in creating the environment using this line conda create -n openmm-env -c streamhpc -c conda-forge --strict-channel-priority openmm-hip and I run the test python -m openmm.testInstallation HIP platform is not there.

any idea what might cause this ?

ex-rzr commented 1 week ago

README contains a command to check why the HIP platform is not loaded. What does it print?

gorgW commented 1 week ago

---Loaded--- /opt/conda/envs/openmm-env/lib/plugins/libOpenMMPME.so /opt/conda/envs/openmm-env/lib/plugins/libOpenMMCPU.so /opt/conda/envs/openmm-env/lib/plugins/libOpenMMOpenCL.so /opt/conda/envs/openmm-env/lib/plugins/libOpenMMRPMDOpenCL.so /opt/conda/envs/openmm-env/lib/plugins/libOpenMMDrudeOpenCL.so /opt/conda/envs/openmm-env/lib/plugins/libOpenMMAmoebaOpenCL.so /opt/conda/envs/openmm-env/lib/plugins/libOpenMMRPMDReference.so /opt/conda/envs/openmm-env/lib/plugins/libOpenMMDrudeReference.so /opt/conda/envs/openmm-env/lib/plugins/libOpenMMAmoebaReference.so ---Failed--- Error loading library /opt/conda/envs/openmm-env/lib/plugins/libOpenMMHIP.so: libhipfft.so.0: cannot open shared object file: No such file or directory Error loading library /opt/conda/envs/openmm-env/lib/plugins/libOpenMMCUDA.so: libcuda.so.1: cannot open shared object file: No such file or directory Error loading library /opt/conda/envs/openmm-env/lib/plugins/libOpenMMRPMDHIP.so: libhipfft.so.0: cannot open shared object file: No such file or directory Error loading library /opt/conda/envs/openmm-env/lib/plugins/libOpenMMDrudeHIP.so: libhipfft.so.0: cannot open shared object file: No such file or directory Error loading library /opt/conda/envs/openmm-env/lib/plugins/libOpenMMRPMDCUDA.so: libcuda.so.1: cannot open shared object file: No such file or directory Error loading library /opt/conda/envs/openmm-env/lib/plugins/libOpenMMDrudeCUDA.so: libcuda.so.1: cannot open shared object file: No such file or directory Error loading library /opt/conda/envs/openmm-env/lib/plugins/libOpenMMAmoebaHIP.so: libhipfft.so.0: cannot open shared object file: No such file or directory Error loading library /opt/conda/envs/openmm-env/lib/plugins/libOpenMMAmoebaCUDA.so: libcuda.so.1: cannot open shared object file: No such file or directory Error loading library /opt/conda/envs/openmm-env/lib/plugins/libOpenMMHipCompiler.so: libamdhip64.so.6: cannot open shared object file: No such file or directory

ex-rzr commented 1 week ago

Install hipfft, see README.

What ROCm version do you have, btw? If the old 5. then you might need to install openmm-hip==8.0.0, if the newer 6. then openmm-hip==8.1.1beta should work (for this version you don't need to install hipfft).

gorgW commented 5 days ago

This is helpful. Thanks.