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

[paul buscemi]

I just built from a similar situation but also went to Ubuntu  Mint Tara 19 , cuda runtime 10 ( used the Nvidia web site .run version not the deb  - do not install the driver from the toolkit ) added  the 410 driver from the PPA and the system is quite happy.

I believe I ran across some information that suggests that the mixture of Runtime 8, Cuda driver 9 and Ubuntu 16 is not a good mix.  I’ll try to look for it later if you need further information

Paul

> On Jan 8, 2019, at 2:14 PM, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> 
> 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
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