Make check test fails on Gromacs2018

User discussions
1

GROMACS version: 2018
GROMACS modification: No
I am trying to set up Gromacs2018 on my windows. I am currently using windows subsystem for linux. I can only download the latest version of Cuda as there does not seem to be an available method for me to download an older version of Cuda on wsl.
Here is the current cmake flags that I am using. I opted to use CUDA_TARGET_SM = “52” because running the default throws an error along the lines of “compute_30”, which I found online to be incompatible with my RTX3060 graphics card.
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=OFF -DREGRESSIONTEST_PATH=/home/chinzj/regressiontests-2018/ -DCMAKE_C_COMPILER=gcc-11 -DCMAKE_CXX_COMPILER=g++-11 -DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=/usr/lib/cuda -DGMX_CUDA_TARGET_SM="52"

Running make throws some warnings and notes but I am able to reach 100%.
Running make check fails the following tests

type or paste code here

The following tests FAILED:
7 - EwaldUnitTests (Failed)
9 - GpuUtilsUnitTests (Failed)
32 - MdrunTests (Failed)
33 - MdrunMpiTests (Failed)

Errors while running CTest
make[3]: *** [CMakeFiles/run-ctest-nophys.dir/build.make:71: CMakeFiles/run-ctest-nophys] Error 8
make[2]: *** [CMakeFiles/Makefile2:2467: CMakeFiles/run-ctest-nophys.dir/all] Error 2
make[1]: *** [CMakeFiles/Makefile2:2500: CMakeFiles/check.dir/rule] Error 2
make: *** [Makefile:615: check] Error 2

All of these point to the same error
```Source file: src/gromacs/gpu_utils/gpu_utils.cu (line 735)
Function: void findGpus(gmx_gpu_info_t*)

I have also tried with the flag GMX_DISABLE_GPU_DETECTION=1 make check and it results in 9 and 32 failing.

I have also tried 2018.2 and 2018.8 which results in even more errors than the 2018 version

The following tests FAILED:
          7 - EwaldUnitTests (Failed)
          9 - GpuUtilsUnitTests (Failed)
         32 - MdrunTests (Failed)
         33 - MdrunMpiTests (Failed)
         34 - regressiontests/simple (Failed)
         35 - regressiontests/complex (Failed)
         36 - regressiontests/kernel (Failed)
         37 - regressiontests/freeenergy (Failed)
         38 - regressiontests/pdb2gmx (Failed)
         39 - regressiontests/rotation (Failed)
Errors while running CTest
make[3]: *** [CMakeFiles/run-ctest-nophys.dir/build.make:71: CMakeFiles/run-ctest-nophys] Error 8
make[2]: *** [CMakeFiles/Makefile2:2467: CMakeFiles/run-ctest-nophys.dir/all] Error 2
make[1]: *** [CMakeFiles/Makefile2:2500: CMakeFiles/check.dir/rule] Error 2
make: *** [Makefile:615: check] Error 2

I am unable to opt for a later version of Gromacs2018 as I have some old projects that I would like to continue on. Any help is greatly appreciated. Thank you!

2

Have you tried without CUDA? I’m not sure your GPU is compatible with CUDA versions that are compatible with GROMACS 2018.

3

This command forces GROMACS to compile code for CC 5.2 GPUs only (that is, e.g, GTX 980). Your GPU is CC 8.6. You are right to use CUDA_TARGET_SM (as long as you cannot use the latest GROMACS release which should work more smoothly and have much better performance), but you should set it to 86, not 52.

4

Hi all,

Thanks for the quick responses. I was not able to solve the issue but I managed to get a VM for Ubuntu to download it. Thank you so much for the help!