[AMBER] Amber 20 - Support Multi GPU

From: Adriano José Ferruzzi <adrianof.unicamp.br>
Date: Wed, 22 Jul 2020 16:31:29 -0300


We recently purchased the license for Amber 20 and compiled it with the
following configuration:

GCC 4.8.5
OpenMPI 3.1.3
CUDA 10.1
Cmake 3.15

And these flags on run_cmake:

cmake $AMBER_PREFIX/amber20_src \
    2>&1 | tee cmake.log

We followed Amber20 installation guide presented in this manual

We are now trying to run pmemd.cuda_SPFP.MPI using multi GPU to take
advantage of the 2 GPUs Tesla k40 we have per node, but Amber starts to run
and gets 0% on both GPUs. Here, we followed the instructions presented at
https://ambermd.org/gpus16/index.htm. Unfortunately, we didn't have success.

The same job works perfectly when using the single GPU (with
pmemd.cuda_SPFP executable).

We would appreciate your help on this.

Thank you in advance,

Adriano Ferruzzi
Systems Administrator
Institute of Chemistry - Unicamp
CCES - Center for Computing in Engineering & Sciences
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Received on Wed Jul 22 2020 - 13:00:04 PDT
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