Hi Keigo,
I have not yet tested AMBER 19 with CUDA 10.2 myself although I'd expect it to work. CUDA 10.1 works fine. The warnings during the compilation are innocuous. You can ignore those. However the GpuBuffer:Download failure is a fatal error. To confirm do you see this when running the GPU test cases or when you are running a simulation of a protein of your own? This sort of error can typically occur due to three things, 1) A malfunctioning GPU, bad memory, flaky GPU core etc, 2) An unstable simulation, clashes of atoms, insufficiently minimized etc, 3) A subtle error coming from the combination of compilers, system library versions used etc.
If you see this when running the test cases then that rules out option 2.
All the best
Ross
> On Jan 18, 2020, at 05:29, <ke.gohda.camm-kansai.org> <ke.gohda.camm-kansai.org> wrote:
>
> Dear AMBER users,
>
>
>
> Recently, we have purchased a machine equipped with a single RTX2080Ti GPU
> for simulation in microsecond scale.
>
> For setting up GPGPU circumstance on the machine, we have chosen the
> combination of system/application as follows:
>
> - amber18 & ambertool 19
>
> - ubuntu 18.04.3 LTS (kernel 5.0.0-37)
>
> - nvidia driver 440.33.01 (latest as of this moment)
>
> - cuda 10.2.89
>
>
>
> The installation and testing for CPU version of amber have successfully been
> completed without any errors.
>
> However, we have encountered fatal errors in testing of GPU version of
> amber.
>
>
>
> During the installation of GPU amber, no fatal errors were reported.
> However, a bunch of warring messages were taken place from gputypes.h and
> gpuBuffer.h, for instance. I am not an expert on CUDA language, but it may
> suggest that the communication between the GPU and amber will not work
> appropriately.
>
>
>
> In fact, the fatal error message from testing of GPU amber is "cudaMemcpy
> GpuBuffer::Download failed an illegal memory access was encountered",
> suggesting confirmation of the assumption above.
>
>
>
> Then, we are planning to change the combination of the system/application to
> make GPU amber be operative.
>
> Because we believe that many of amber users have successfully implemented
> RTX2080Ti GPUs in their machines, we want to mimic the successful
> combination on GPU circumstance. Actually, pre-configured amber18 machines
> with RTX2080Ti are available through AMBER HP.
>
>
>
> We would very much appreciate it if you could let us know the specification
> of your RTX2080Ti machines with amber18 on the following system/application:
>
> - version of ubuntu
>
> - kernel version of the ubuntu, if appropriate
>
> - version of nvidia driver
>
> - version of cuda
>
>
>
> Thank you for your kind help in advance.
>
>
>
> Best wishes,
>
> Keigo Gohda, PhD
>
> Computer-aided Molecular Modeling Research Center, Kansai (CAMM-Kansai)
>
>
>
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Received on Sat Jan 18 2020 - 12:00:02 PST
