Some beginner problems

[steto123]

After succesfully installing cuda, gpu4pscf und cutensor in my jupyter environment on my university hpc cluster i have problems running examples:

/home/sthomas/.conda/envs/myjupyter/lib/python3.10/site-packages/cupy/_environment.py:370: UserWarning: CuPy failed to preload library (/home/sthomas/.conda/envs/myjupyter/lib/python3.10/site-packages/cutensor/lib/libcutensor.so.2): OSError (libcublasLt.so.12: cannot open shared object file: No such file or directory) warnings.warn(msg) /home/sthomas/.conda/envs/myjupyter/lib/python3.10/site-packages/gpu4pyscf/lib/cutensor.py:138: UserWarning: using cupy as the tensor contraction engine. warnings.warn(f'using {contract_engine} as the tensor contraction engine.')

NVRTCError Traceback (most recent call last) File ~/.conda/envs/myjupyter/lib/python3.10/site-packages/cupy/cuda/compiler.py:692, in _NVRTCProgram.compile(self, options, log_stream) 691 nvrtc.addNameExpression(self.ptr, ker) --> 692 nvrtc.compileProgram(self.ptr, options) 693 mapping = None

File cupy_backends/cuda/libs/nvrtc.pyx:125, in cupy_backends.cuda.libs.nvrtc.compileProgram()

File cupy_backends/cuda/libs/nvrtc.pyx:138, in cupy_backends.cuda.libs.nvrtc.compileProgram()

File cupy_backends/cuda/libs/nvrtc.pyx:53, in cupy_backends.cuda.libs.nvrtc.check_status()

NVRTCError: NVRTC_ERROR_COMPILATION (6)

During handling of the above exception, another exception occurred:

CompileException Traceback (most recent call last)

... (the full error listing is attached)

pip show cutensor-cu12 shows only one version of cutensor installed

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alternatively i have started compiling gpu4pyscf.

After solving some little problems compiling stops:

[ 63%] Completed 'libxc' [ 66%] Built target libxc gmake: *** [Makefile:91: all] Error 2

Does anyone have some good ideas for me?

Thank you

errors.txt

[wxj6000]

It seems that nvrtc is missing in your CUDA environment. You can try to add it when you install cuda-toolkit (it is a part of cuda-toolkit).