[gmx-users] segmentation fault with GPU

[xiao]

Dear GMX uses,
I got an error " segmentation fault (core dumped)" while i was doing a NVT equilibrium simulation, the error disappeared when GPU is disabled with -nb cpu.


The GMX version is gromacs-5.1.1.
The GPU is: GTX980


The GMX was compiled by the following command:
cmake .. -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_INSTALL_PREFIX=/home/gromacs5
There is nothing wrong while installation.


There was nothing wrong while doing energy minimization by command: mdrun -deffnm em


Any information on this problem is appreciated.


Best regards


Fugui