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LRCC2 seems to work for water dimer, but singles are very slow #1973

LRCC2 seems to work for water dimer, but singles are very slow

LRCC2 seems to work for water dimer, but singles are very slow #1973

Workflow file for this run

name: Linux/MacOS Build
on:
push:
pull_request:
branches: [master]
#env:
jobs:
build:
strategy:
fail-fast: false
matrix:
build_type : [ Release, Debug ]
os : [ macos-latest, ubuntu-20.04 ]
task_backend : [Threads, OneTBB, PaRSEC] # OneTBB and LegacyTBB control which version of TBB to install
include:
- os: ubuntu-20.04
cxx: /usr/bin/g++-9
- os: macos-latest
cxx: clang++
name: "${{ matrix.os }}: ${{ matrix.cxx }} ${{ matrix.build_type }} ${{ matrix.task_backend }}"
runs-on: ${{ matrix.os }}
env:
CXX : ${{ matrix.cxx }}
CCACHE_DIR : ${{github.workspace}}/build/.ccache
CCACHE_COMPRESS : true
CCACHE_COMPRESSLEVEL : 6
MAD_SMALL_TESTS : 1
MAD_NUM_THREADS : 3
CTEST_OUTPUT_ON_FAILURE : 1
BUILD_CONFIG : >
-G Ninja
-DCMAKE_BUILD_TYPE=${{ matrix.build_type }}
-DCMAKE_INSTALL_PREFIX=${{github.workspace}}/install
-DCMAKE_PREFIX_PATH=/usr/local/opt/bison
-DBUILD_SHARED_LIBS=OFF
-DMPIEXEC_PREFLAGS='--bind-to;none;--allow-run-as-root'
-DBUILD_TESTING=ON
-DMADNESS_ENABLE_CEREAL=ON
-DMADNESS_BUILD_MADWORLD_ONLY=${{ matrix.task_backend != 'Threads' }}
-DMADNESS_BUILD_LIBRARIES_ONLY=${{ matrix.build_type != 'Debug' }}
steps:
- uses: actions/checkout@v2
- name: Create Build Environment
# Some projects don't allow in-source building, so create a separate build directory
# We'll use this as our working directory for all subsequent commands
run: cmake -E make_directory ${{github.workspace}}/build
- name: Process task_backend
run: |
if [ "X${{ matrix.task_backend }}" = "XLegacyTBB" ]; then
echo "TASK_BACKEND=TBB" >> $GITHUB_ENV
fi
if [ "X${{ matrix.task_backend }}" = "XOneTBB" ]; then
echo "TASK_BACKEND=TBB" >> $GITHUB_ENV
fi
if [ "X${{ matrix.task_backend }}" = "XThreads" ]; then
echo "TASK_BACKEND=Pthreads" >> $GITHUB_ENV
fi
if [ "X${{ matrix.task_backend }}" = "XPaRSEC" ]; then
echo "TASK_BACKEND=PaRSEC" >> $GITHUB_ENV
fi
- name: Install prerequisite MacOS packages
if: ${{ matrix.os == 'macos-latest' }}
run: |
brew install ninja boost eigen open-mpi bison ccache
if [ "X${{ matrix.task_backend }}" = "XLegacyTBB" ]; then
brew install tbb@2020
echo "TBBROOT=/usr/local/opt/tbb@2020" >> $GITHUB_ENV
fi
if [ "X${{ matrix.task_backend }}" = "XOneTBB" ]; then
brew install tbb
echo "TBBROOT=/usr/local/opt/tbb" >> $GITHUB_ENV
fi
- name: Install prerequisites Ubuntu packages
if: ${{ matrix.os == 'ubuntu-20.04' }}
run: |
sudo apt-get update
sudo apt-get install ninja-build g++-9 liblapack-dev libboost-dev libboost-serialization-dev libeigen3-dev openmpi-bin libopenmpi-dev ccache
if [ "X${{ matrix.task_backend }}" = "XOneTBB" ]; then
wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB -O - | sudo apt-key add -
sudo add-apt-repository "deb https://apt.repos.intel.com/oneapi all main"
sudo apt-get install intel-oneapi-tbb-devel
echo "TBBROOT=/opt/intel/oneapi/tbb/latest" >> $GITHUB_ENV
fi
if [ "X${{ matrix.task_backend }}" = "XLegacyTBB" ]; then
sudo apt-get install libtbb-dev
fi
if [ "X${{ matrix.build_type }}" = "XDebug" ]; then
sudo apt-get install libcereal-dev
fi
- name: Prepare ccache timestamp
id: ccache_cache_timestamp
shell: cmake -P {0}
run: |
string(TIMESTAMP current_date "%Y-%m-%d-%H;%M;%S" UTC)
message("::set-output name=timestamp::${current_date}")
- name: Setup ccache cache files
uses: actions/[email protected]
with:
path: ${{github.workspace}}/build/.ccache
key: ${{ matrix.config.name }}-ccache-${{ steps.ccache_cache_timestamp.outputs.timestamp }}
restore-keys: |
${{ matrix.config.name }}-ccache-
- name: Configure CMake
# Use a bash shell so we can use the same syntax for environment variable
# access regardless of the host operating system
shell: bash
working-directory: ${{github.workspace}}/build
# Note the current convention is to use the -S and -B options here to specify source
# and build directories, but this is only available with CMake 3.13 and higher.
# The CMake binaries on the Github Actions machines are (as of this writing) 3.12
run: cmake $GITHUB_WORKSPACE $BUILD_CONFIG -DMADNESS_TASK_BACKEND=$TASK_BACKEND
- name: Build
working-directory: ${{github.workspace}}/build
shell: bash
# Execute the build. You can specify a specific target with "--target <NAME>"
run: ccache -p && ccache -z && cmake --build . && ccache -s
- name: Test
working-directory: ${{github.workspace}}/build
shell: bash
run: cmake --build . --target check-short-madness
- name: Install
if: matrix.build_type != 'Debug'
working-directory: ${{github.workspace}}/build
shell: bash
run: cmake --build . --target install
- name: Test Install Tree
if: matrix.build_type != 'Debug'
working-directory: ${{github.workspace}}/build
shell: bash
run: |
cmake -S $GITHUB_WORKSPACE/doc/tutorial -B test_install -DCMAKE_PREFIX_PATH=${{github.workspace}}/install
cmake --build test_install
test_install/test_runtime
# if built more than just MADWorld run the HF test
if [ "X${{ matrix.task_backend }}" = "XThreads" ]; then
test_install/simple_hf
fi