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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
