Help with building HOOMD v3.0 from source

[Trung Nguyen]

Hi HOOMD developers,

I am trying to build HOOMD v3.0.0-beta.13-1-g0251d032b on a linux box following the online documentation. The build is successful with ENABLE_GPU=OFF. The compiler is g++ 11.2.1 20211203 (Red Hat 11.2.1-7).

However, with ENABLE_GPU=ON, I got the errors such as:

/usr/include/c++/11/bits/std_function.h:435:145: error: parameter packs not
 expanded with ...:

I am using nvcc cuda_11.6.r11.6/compiler.30794723_0.

Maybe I need to pass some extra flags from the host compiler to nvcc in this case? Or is there any restriction from the CUDA 11.6 nvcc to the host compiler that I missed? Any suggestion is appreciated.

Thanks,
-Trung

[Joshua Anderson]

Trung,

I successfully built HOOMD-blue v3.0.0-beta.13 in the nvidia/cuda:11.6.0-devel-ubuntu20.04 docker image with ENABLE_GPU=on. I will update the CI tests to ensure future releases are also compatible with CUDA 11.6.

As far as I know, NVIDIA added support for gcc11 in CUDA 11.5. You would have to check with NVIDIA support on whether additional flags are needed. You could always try building with an older host compiler (i.e. gcc9) and see if that works.
------
Joshua A. Anderson, Ph.D.
Research Area Specialist, Chemical Engineering, University of Michigan

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[Trung Nguyen]

Hi Josh,

thanks for the info and suggestions. Older gcc compilers (gcc6 and gcc8) work fine as expected.

My build was on Fedora 35. When I downgraded gcc to 11.2.1-1, the parameter packs errors disappear, but others come up, likely a mismatch of c++17 vs c++14. For instance, it throws an error "qualified name is not allowed" at  /hoomd/md/NeighborListGPUTree.cuh:95, which is

std::shared_ptr<neighbor::LBVH> get()

Maybe it's just how the gcc11 compiler shipped with Fedora is different from other distros.

Best,

-Trung

[Joshua Anderson]

Trung,

I was able to reproduce "qualified name is not allowed" at /hoomd/md/NeighborListGPUTree.cuh:95" with CUDA 11.5 and gcc 11.1. I pushed a fix for that to the master branch this morning.

------
Joshua A. Anderson, Ph.D.
Research Area Specialist, Chemical Engineering, University of Michigan

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[Trung Nguyen]

I confirm that the fix resolved the compiling error for CUDA 11.6 and gcc 11.2.1 20210728. Thanks for the quick fix Josh!

-Trung

To view this discussion on the web visit https://groups.google.com/d/msgid/hoomd-users/128388BA-169D-486F-AE80-99312FEDDA65%40umich.edu.