GROMACS version:2024.4
cmake:3.22
gcc / g++:11.4
cuda:11.7
GROMACS modification: Yes/No
Here post your question
I got the ‘52 - Pdb2gmx3Test (Failed)’ when i run the make check, and here are my commands:
’
mkdir build
cd build
cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_EXTERNAL_BLAS=OFF -DGMX_EXTERNAL_LAPACK=OFF -DGMX_GPU=CUDA -DCMAKE_INSTALL_PREFIX=/home/zcma02/gromacs-2024-4 -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-11.7 -DCMAKE_CUDA_COMPILER=/usr/local/cuda-11.7/bin/nvcc -DCMAKE_C_COMPILER=/usr/bin/gcc -DCMAKE_CXX_COMPILER=/usr/bin/g++
make
make check
’
