[gmx-users] Gromacs 5.1.4 with GTX 780TI on Ubuntu 16.04; upgraded with GTX1080TI

[David van der Spoel]

Den 2019-01-08 kl. 20:33, skrev Adarsh V. K.:
> Dear all,
> recently upgraded Gromacs 5.1.4 with GTX 780TI on Ubuntu 16.04 with a new
> GPU GTX1080TI. CUDA from 7.5 to 8. Driver 384.
> 
> Problem: GPU not detected during MD run. Details are as follows:

Try upgrading to gromacs 2019.

> 
> 1) Running on 1 node with total 8 cores, 8 logical cores, 0 compatible GPUs
> Hardware detected:
> 
> But deviceQuery as follows
> 2) ./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          9.0 / 8.0
>    CUDA Capability Major/Minor version number:    6.1
>    Total amount of global memory:                 11169 MBytes (11711807488
> bytes)
>    (28) Multiprocessors, (128) CUDA Cores/MP:     3584 CUDA Cores
>    GPU Max Clock rate:                            1658 MHz (1.66 GHz)
>    Memory Clock rate:                             5505 Mhz
>    Memory Bus Width:                              352-bit
>    L2 Cache Size:                                 2883584 bytes
>    Maximum Texture Dimension Size (x,y,z)         1D=(131072), 2D=(131072,
> 65536), 3D=(16384, 16384, 16384)
>    Maximum Layered 1D Texture Size, (num) layers  1D=(32768), 2048 layers
>    Maximum Layered 2D Texture Size, (num) layers  2D=(32768, 32768), 2048
> layers
>    Total amount of constant memory:               65536 bytes
>    Total amount of shared memory per block:       49152 bytes
>    Total number of registers available per block: 65536
>    Warp size:                                     32
>    Maximum number of threads per multiprocessor:  2048
>    Maximum number of threads per block:           1024
>    Max dimension size of a thread block (x,y,z): (1024, 1024, 64)
>    Max dimension size of a grid size    (x,y,z): (2147483647, 65535, 65535)
>    Maximum memory pitch:                          2147483647 bytes
>    Texture alignment:                             512 bytes
>    Concurrent copy and kernel execution:          Yes with 2 copy engine(s)
>    Run time limit on kernels:                     Yes
>    Integrated GPU sharing Host Memory:            No
>    Support host page-locked memory mapping:       Yes
>    Alignment requirement for Surfaces:            Yes
>    Device has ECC support:                        Disabled
>    Device supports Unified Addressing (UVA):      Yes
>    Device PCI Domain ID / Bus ID / location ID:   0 / 1 / 0
>    Compute Mode:
>       < Default (multiple host threads can use ::cudaSetDevice() with device
> simultaneously) >
> 
> deviceQuery, CUDA Driver = CUDART, CUDA Driver Version = 9.0, CUDA Runtime
> Version = 8.0, NumDevs = 1, Device0 = GeForce GTX 1080 Ti
> Result = PASS
> 


-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se