Amber20

daiqizhi

CPU: amber20_src/build/run_cmake

  cmake $AMBER_PREFIX/amber20_src \
    -DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber20 \
    -DCOMPILER=INTEL  \
    -DMPI=TRUE -DCUDA=FALSE -DINSTALL_TESTS=TRUE \
    -DBUILD_PYTHON=FALSE -DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE \
    2>&1 | tee  cmake.log

GPU: amber20_src/build/run_cmake

intel 2020 is not supported.
cuda < 10.2

  cmake $AMBER_PREFIX/amber20_src \
    -DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber20 \
    -DCOMPILER=GNU  \
    -DMPI=TRUE -DCUDA=TRUE -DINSTALL_TESTS=TRUE \
    -DBUILD_PYTHON=FALSE -DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE \
    2>&1 | tee  cmake.log

daiqizhi

  cmake $AMBER_PREFIX/amber20_src \
    -DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber20 \
    -DCOMPILER=GNU  -DCUDA_TOOLKIT_ROOT_DIR=/opt/app/cuda/10.2 \
    -DMPI=TRUE -DCUDA=TRUE -DINSTALL_TESTS=TRUE \
    -DBUILD_PYTHON=TRUE -DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE \
    2>&1 | tee  cmake.log

CMake Error at cmake/PythonBuildConfig.cmake:129 (message):
  Failed to determine relative PYTHONPATH: python command failed with error
  Traceback (most recent call last):

    File "<string>", line 1, in <module>

  KeyError: 'unix_prefix'

../cmake/PythonBuildConfig.cmake
line 114: unix_prefix -> set(SCHEME_KEY "posix_prefix")

daiqizhi

export CUDA_PATH=/opt/app/cuda/10.2