Gromacs "make check" shows GpuUtilsUnitTests FAILED

User discussions
1

I have recently installed gromacs-2018.6 on my desktop PC. It has NVIDIA-GeForce-RTX-1080-Ti gpu and I am using CUDA-11.7. I used the following cmake command:

cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=OFF -DGMX_MPI=off -DCMAKE_INSTALL_PREFIX=/home/softwares/gromacs-2018.6 -DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-11.7/ -DREGRESSIONTEST_PATH=/home/regressiontests-2018 -DGMX_CUDA_TARGET_SM=“35;50;52;53;60;80;86;70;75” -DGMX_SIMD=AVX_512 -DGMX_USE_RDTSCP=ON

this was followed by “sudo make” → this runs without any error
then I ran “sudo make check” —> it is showing one test failed: 8 - GpuUtilsUnitTests (Failed)
However, I have installed gromacs using “sudo make install” without errors and currently running simulations as well.

What is this GpuUtilsUnitTests error and is there a way to get rid of it or it is something we can ignore? Any suggestion is much appreciated, thank you.

2

Hi!

Please, share the full test log. GpuUtilsUnitTests is a collection of many tests, so would be helpful to know which tests fail and what are messages.

A few thoughts:

  1. Any reason you’re using such an old version of GROMACS? It’s not really supported anymore.
  2. -DGMX_CUDA_TARGET_SM=61 is a better fit for your GPU (and will save your some compilation time compared to supplying the full list).
  3. sudo is typically only required when doing make install; using it for make and make check can have unintended consequences due to different permissions / environment inside the sudo (not always for the best). I don’t think it is likely to be causing your issue, but if all else fails, clearing the build directory and running cmake/make/make check without sudo might be worthwhile to try out.