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

[paul buscemi]

> On Jan 8, 2019, at 6:29 PM, paul buscemi <pbuscemi at q.com> wrote:
> 
> 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 -- add  the 410 driver from the PPA)  The system is quite happy.  forgot to add  use gcc-6. also Gromacs v 19.  Under 3 hrs for the entire installation. It’s really fairly  painless
> 
> 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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