[AMBER] GPU-AMBER18 installation on RTX2080Ti

From: <ke.gohda.camm-kansai.org>
Date: Sat, 18 Jan 2020 19:29:48 +0900

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


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


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 - 03:00:02 PST
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