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Compiling Amber on Pete#

  • This follows the bible (reference manual) !!!

Amber#

  1. In Programs/sources, extract AmberTools then Amber

tar xvjf AmberTools[VERSION].tar.bz2
tar xvjf Amber[VERSION].tar.bz2

  1. Go to the build/ directory

cd build/

  1. Run the script, ./run_cmake, compiling CPU, MPI, then CUDA.

Listing 4 run_cmake#
  cmake $AMBER_PREFIX/amber22_src \
    -DCMAKE_INSTALL_PREFIX=/scratch/van/.Programs/amber22 \
    -DCOMPILER=INTEL \
    -DMPI=FALSE -DCUDA=FALSE -DINSTALL_TESTS=FALSE \
    -DFORCE_EXTERNAL_LIB=mkl \
    -DDOWNLOAD_MINICONDA=FALSE -DBUILD_PYTHON=FALSE \
    2>&1 | tee  cmake.log

Check if everything is properly linked.

  1. Before we run make install -j 8, we’ll build sander first, and test it.

make sander -j 8

Test sander using the source in the AmberTools directory.

If the test went well, go back to the build/ and compile the MPI version.

make sander.MPI -j 8
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