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Amber Tools

Details on using Amber MD and GPUs can be found at https://ambermd.org/gpus16/index.htm Amber MD is optimized to run on up to 4 GPUs within the same node

  1. download Amber tools source from option #2 at https://ambermd.org/GetAmber.php
  2. Copy source archive file to CCI, and decompress source archive to ~/barn-shared/ambermdx86
  3. Load modules and set environment 
module load gcc
module load cuda/10.2
module load openmpi/4.0.3/1
export AMBERHOME=~/barn-shared/ambermdx86
export CUDA_HOME=/usr/local/cuda-10.2
  1. Build Amber
cd $AMBERHOME
make clean
./configure -cuda gnu
make install
make test