about compiling with GPU

[Marc Segovia]

Good Afternoon

We are trying to compile qmcpack 3.17, in our cluster, but we cannot .

If we use intel compilers, everything is fine, GPU is recognized, some warnings about hdf5 appears, but compile, but when try to run,  segmentation fault.

If we use gnu compilers, everything is fine, compile, but GPU isn't recognized

We will be glad, if you have some experience or guess how to proceed.

Thanking in advance your help

Best Regards

Marc

ps: GPU is Nvidia 3060 (ampere )

[Marc Segovia]

Good Afternoon

Finally we manage to compile with GPU, (the problem was secure boot in bios),  but something strange happens.

AFQMC using GPU runs well, but DMC gives error with GPU.

If we compile without GPU, DMC runs well.

We are running qmcpack-3.16.0 on RTX 3060.

Errors aren't clear ,  except in one case that said

Calling DiracDeterminantCUDA::makeCopy is illegal!

I will be grateful if any orientation is given.

Best Regards

Marc

[Ye Luo]

Hi Marc,

Please use the latest release of QMCPACK, currently 4.1.0, for the best experience on GPUs.

DiracDeterminantCUDA is from legacy CUDA code that has been removed for over two years.

Best,

Ye

===================
Ye Luo, Ph.D.
Computational Science Division & Leadership Computing Facility
Argonne National Laboratory

Marc Segovia <marcs...@gmail.com> 于2025年6月18日周三 15:27写道：

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[Marc Segovia]

Hi Ye Luo

Thank you very much for your answer, nowadays our cluster cannot run  4.1, because software requirements.

Do you know any other way to solve this problem?

Best regards

Marc

[Ye Luo]

Which is the blocking software requirement?

Ye

===================
Ye Luo, Ph.D.
Computational Science Division & Leadership Computing Facility
Argonne National Laboratory

Marc Segovia <marcs...@gmail.com> 于2025年6月18日周三 17:18写道：

[Marc Segovia]

Our cluster is used for computational chemistry  software  gaussian, molpro, orca, namd, molcas and so on.

We need to update python, hdf5, cmake, compilers and so on ,  and cannot because other programs dependencies.

[Ye Luo]

I believe you are aware that you may install multiple versions of python, hdf5, cmake, compilers on a machine and you are not required to use a single version of each library for all the applications that depend on it.

You could try out using spack to install all the QMCPACK dependencies without touching any OS packages.

Ye

===================
Ye Luo, Ph.D.
Computational Science Division & Leadership Computing Facility
Argonne National Laboratory

Marc Segovia <marcs...@gmail.com> 于2025年6月18日周三 17:46写道：

[Marc Segovia]

Hi Ye Luo

Thank you for your advice we will try spack .

Best Regards

Marc