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

[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:

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