[gmx-users] Cannot run short-ranged nonbonded interactions on a GPU because there is none detected.

[Mahmood Naderan]

Hi
Although I have built gromacs for 1080Ti and the device is working properly, I get this error when running gmx command

$ ./gromacs-2019.4-1080ti/single/bin/gmx mdrun -nb gpu -v -deffnm nvt_5k
 .....
GROMACS:      gmx mdrun, version 2019.4
Executable:   /storage/users/mnaderan/gromacs/./gromacs-2019.4-1080ti/single/bin/gmx
Data prefix:  /storage/users/mnaderan/gromacs/./gromacs-2019.4-1080ti/single
Working dir:  /storage/users/mnaderan/gromacs
Command line:
  gmx mdrun -nb gpu -v -deffnm nvt_5k


Back Off! I just backed up nvt_5k.log to ./#nvt_5k.log.1#
Reading file nvt_5k.tpr, VERSION 2019.3 (single precision)
Changing nstlist from 20 to 100, rlist from 1.023 to 1.147

Using 32 MPI threads
Using 1 OpenMP thread per tMPI thread

-------------------------------------------------------
Program:     gmx mdrun, version 2019.4
Source file: src/gromacs/mdrun/runner.cpp (line 1041)
MPI rank:    20 (out of 32)

Fatal error:
Cannot run short-ranged nonbonded interactions on a GPU because there is none
detected.

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

-------------------------------------------------------
Program:     gmx mdrun, version 2019.4





As I said, the device is working properly



$ echo $CUDA_VISIBLE_DEVICES
0

$ ~/NVIDIA_CUDA-10.1_Samples/1_Utilities/deviceQuery/deviceQuery
/storage/users/mnaderan/NVIDIA_CUDA-10.1_Samples/1_Utilities/deviceQuery/deviceQuery Starting...

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

Detected 1 CUDA Capable device(s)

Device 0: "GeForce GTX 1080 Ti"
  CUDA Driver Version / Runtime Version          10.0 / 10.0
  CUDA Capability Major/Minor version number:    6.1
  Total amount of global memory:                 11178 MBytes (11721506816 bytes)
  (28) Multiprocessors, (128) CUDA Cores/MP:     3584 CUDA Cores
  GPU Max Clock rate:                            1683 MHz (1.68 GHz)
  Memory Clock rate:                             5505 Mhz

....



The configure command was


cmake .. -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_INSTALL_PREFIX=/storage/users/mnaderan/gromacs/gromacs-2019.4-1080ti/single -DGMX_GPU=on -DGMX_CUDA_TARGET_SM=61


Any idea for fixing that?



Regards,
Mahmood