Hello,
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 $AMBER_PREFIX/amber20_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber20 \
-DCOMPILER=GNU \
-DMPI=TRUE -DCUDA=TRUE -DINSTALL_TESTS=TRUE \
-DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE \
2>&1 | tee cmake.log
We followed Amber20 installation guide presented in this manual
https://ambermd.org/doc12/Amber20.pdf
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,
Cheers.
--
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
