GROMACS version: gromacs-2022.6
GROMACS modification: No
# cmake
export CMAKE_PREFIX_PATH=/data/chaofan/software/fftw-3.3.10/
cmake .. -DGMX_MPI=ON \
-DGMX_GPU=CUDA \
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda \
-DCUDA_INCLUDE_DIRS=/usr/local/cuda/include \
-DCUDA_CUDART_LIBRARY=/usr/local/cuda/lib64 \
-DCMAKE_INSTALL_PREFIX=/data/chaofan/software/GROMACS22 \
-DCMAKE_C_COMPILER=/data/chaofan/miniconda3/envs/GROMACS/bin/gcc \
-DCMAKE_CXX_COMPILER=/data/chaofan/miniconda3/envs/GROMACS/bin/g++
make -j 40
make check
make install
source /data/chaofan/software/GROMACS22/bin/GMXRC
./gmx_mpi
I got an error:
free(): invalid pointer
Aborted (core dumped)
How to fix it? Thank you for your reply!