CUDA Error: 'Freeing of the device buffer failed' in GROMACS Build Test

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1

GROMACS version: 2024.1
GROMACS modification: No
System Information:

  • Operating System: Ubuntu 22.04
  • CUDA Version: CUDA 12.4
  • GPU Driver Version: 550.54.15
  • GPU : NVIDIA GeForce RTX 4090
  • CPU : 13th Gen Intel(R) Core™ i9-13900K

This my cmake command

cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA -DGMX_DOUBLE=off

After I completed the compilation, I executed the make test command and encountered the following error.

-------------------------------------------------------
Program:     nblib-setup-test, version 2024.1
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
-------------------------------------------------------
The following tests FAILED:
          7 - NbLibSetupTests (Failed)
Errors while running CTest
make[3]: *** [CMakeFiles/run-ctest-nophys.dir/build.make:71: CMakeFiles/run-ctest-nophys] Error 8
make[2]: *** [CMakeFiles/Makefile2:3287: CMakeFiles/run-ctest-nophys.dir/all] Error 2
make[1]: *** [CMakeFiles/Makefile2:3320: CMakeFiles/check.dir/rule] Error 2
make: *** [Makefile:628: check] Error 2

I have checked the GROMACS run-time errors guide but couldn’t find a specific solution to my

Thank you in advance for your time and help!

2

Hi!

This is an issue in our test suite. It will be fixed in GROMACS 2024.2. For now, you can safely disregard this failing test; it does not indicate any actual problem.