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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
    1. Copy source archive file to CCI, and decompress source archive to ~/barn-shared/ambermdx86
  2. module load gcc
  3. module load cuda/10.2
  4. module load openmpi/4.0.3/1
  5. export AMBERHOME=~/barn-shared/ambermdx86
  6. export CUDA_HOME=/usr/local/cuda-10.2
  7. cd $AMBERHOME
  8. make clean
  9. ./configure -cuda gnu
  10. make install
  11. make test

Last update: May 14, 2020