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

[Mark Abraham]

Hi,

You'll get a smooth life if your CUDA driver and runtime are both at least
as recent as your device. Your runtime is 8.0 in some cases, and the 384
driver is not very recent.

Mark

On Wed, Jan 9, 2019 at 1:58 AM paul buscemi <pbuscemi at q.com> wrote:

>
>
> > 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
> <018-471%2042%2005>.
> >> http://www.icm.uu.se
> >> --
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