[gmx-users] Cannot run short-ranged nonbonded interactions on a GPU

[Mahmood Naderan]

Hi
With the following config command
cmake .. -DGMX_GPU=on -DCMAKE_INSTALL_PREFIX=`pwd`/../single -DGMX_BUILD_OWN_FFTW=ON
I get the following error for "gmx mdrun -nb gpu -v -deffnm inp_nvp"
Fatal error:
Cannot run short-ranged nonbonded interactions on a GPU because there is none
detected.



deviceQuery command shows that GPU is detected.
$ ./deviceQuery
./deviceQuery Starting...

 CUDA Device Query (Runtime API) version (CUDART static linking)

Detected 1 CUDA Capable device(s)

Device 0: "GeForce GTX 1080 Ti"
...


With the same input, I haven't seen that error before. Did I miss something? 

Regards,
Mahmood