NbnxmSetupTest.CanCreateNbnxmGPU error during 2024 build

User discussions
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1

GROMACS version: 2024
GROMACS modification: No

While building the 2024 release with CUDA 11.7, I got the following error:

[ RUN ] NbnxmSetupTest.CanCreateNbnxmGPU

Program: nblib-setup-test, version 2024
Source file: src/gromacs/gpu_utils/devicebuffer.cuh (line 111)
Function: freeDeviceBuffer<int*>(int**)::<lambda()>

Assertion failed:
Condition: stat == cudaSuccess
Freeing of the device buffer failed. CUDA error #1 (cudaErrorInvalidValue):
invalid argument.

GROMACS devs: is this an actual bug, or am I doing something wrong?

2

UPDATE: it seems that I am replicating the problem observed here:
nblib-setup-test failures (#4888)

I’m forced to build with CUDA 11.7 and GCC 11.2 (either this version of CUDA or GROMACS itself does not support GCC 12), and I’ve tried with both AVX2-256 (for running on CPUs+GPUs) and AVX-512 (for running on CPUs only). I get the error in both cases.

Should I shelve this build until 2024.1 comes out?

3

I think that is a bug, and I experienced the same issue during I installed GROMACS 2024 following the Installation Guide

When I run make check, the terminal reported:

...

-------------------------------------------------------
Program:     nblib-setup-test, version 2024
Source file: src/gromacs/gpu_utils/devicebuffer.cuh (line 111)
Function:    freeDeviceBuffer<int*>(int**)::<lambda()>

Assertion failed:
Condition: stat == cudaSuccess
Freeing of the device buffer failed. CUDA error #1 (cudaErrorInvalidValue):
invalid argument.

For more information and tips for troubleshooting, please check the GROMACS
website at https://manual.gromacs.org/current/user-guide/run-time-errors.html
-------------------------------------------------------

...

But it worked well with GROMACS 2023.4 finally.

By the way, the CUDA version is 12.3, and the GCC is 11.4.0.

4

Identical experience to what is outlined in this note. GROMACS-2024.1 make check experienced single error focused on nblib-setup-test, version 2024.1 Redoing identical installation with GROMACS 2023.4 was successful without any other changes.

5

This should be fixed in the 2024.2 release (due in a month approximately). Would you be able to see if the tests succeed with Fix crash in NbnxmSetupTest (!4146) · Merge requests · GROMACS / GROMACS · GitLab (commit 1c15c798)?

6

I would be happy to evaluate and report back.