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extended LAMMPS commands support #7

extended LAMMPS commands support

extended LAMMPS commands support #7

Workflow file for this run

name: CI
on:
push:
branches:
- master
pull_request:
branches:
- master
jobs:
CI:
strategy:
matrix:
distro: ['ubuntu:latest']
cxx: ['g++', 'clang++']
backend: ['SERIAL', 'OPENMP']
cmake_build_type: ['Debug', 'Release']
kokkos_ver: ['4.3.01']
arborx: ['ArborX', 'NoArborX']
nnp: ['ON', 'OFF']
layout: ['1']
vector: ['1']
layout_nnp: ['1']
vector_nnp: ['1']
include:
- distro: 'ubuntu:latest'
cxx: 'g++'
openmp: 'ON'
cmake_build_type: 'Release'
kokkos_ver: '4.3.01'
arborx: 'NoArborX'
nnp: 'OFF'
layout: '2'
vector: '64'
layout_nnp: '1'
vector_nnp: '1'
- distro: 'ubuntu:latest'
cxx: 'g++'
openmp: 'ON'
cmake_build_type: 'Release'
kokkos_ver: '4.3.01'
arborx: 'NoArborX'
nnp: 'ON'
layout: '6'
vector: '32'
layout_nnp: '3'
vector_nnp: '32'
- distro: 'ubuntu:latest'
cxx: 'g++'
openmp: 'ON'
cmake_build_type: 'Release'
kokkos_ver: '4.3.01'
arborx: 'NoArborX'
nnp: 'OFF'
layout: '6'
vector: '"1;8;32;1;8;32"'
layout_nnp: '3'
vector_nnp: '"32;8;1"'
runs-on: ubuntu-20.04
container: ghcr.io/ecp-copa/ci-containers/${{ matrix.distro }}
steps:
- name: Checkout kokkos
uses: actions/checkout@v3
with:
repository: kokkos/kokkos
ref: ${{ matrix.kokkos_ver }}
path: kokkos
- name: Build kokkos
working-directory: kokkos
run: |
cmake -B build \
-DCMAKE_INSTALL_PREFIX=$HOME/kokkos \
-DKokkos_ENABLE_OPENMP=${{ matrix.openmp }} \
-DCMAKE_CXX_COMPILER=${{ matrix.cxx }} \
-DKokkos_ENABLE_HWLOC=ON \
-DCMAKE_BUILD_TYPE=${{ matrix.cmake_build_type }}
cmake --build build --parallel 2
cmake --install build
- name: Checkout arborx
if: ${{ matrix.arborx == 'ArborX' }}
uses: actions/checkout@v3
with:
repository: arborx/ArborX
ref: v1.4.1
path: arborx
- name: Build arborx
if: ${{ matrix.arborx == 'ArborX' }}
working-directory: arborx
run: |
cmake -B build \
-DCMAKE_PREFIX_PATH=${HOME}/kokkos \
-DCMAKE_INSTALL_PREFIX=$HOME/arborx \
-DCMAKE_CXX_COMPILER=${{ matrix.cxx }} \
-DCMAKE_BUILD_TYPE=${{ matrix.cmake_build_type }}
cmake --build build --parallel 2
cmake --install build
- name: Checkout ALL
run: |
git clone --depth 1 --branch master https://gitlab.jsc.fz-juelich.de/SLMS/loadbalancing ALL
- name: Build ALL
working-directory: ALL
run: |
cmake -B build -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=$HOME/ALL
cmake --build build --parallel 2
cmake --install build
- name: Checkout Cabana
uses: actions/checkout@v3
with:
repository: ECP-CoPA/Cabana
ref: 0.6.1
path: cabana
- name: Build Cabana
working-directory: cabana
run: |
cmake -B build \
-DCMAKE_INSTALL_PREFIX=$HOME/Cabana \
-DMPIEXEC_MAX_NUMPROCS=2 -DMPIEXEC_PREFLAGS="--oversubscribe" \
-DCMAKE_PREFIX_PATH="$HOME/kokkos;$HOME/arborx;$HOME/ALL" \
-DCMAKE_CXX_COMPILER=${{ matrix.cxx }} \
-DCMAKE_BUILD_TYPE=${{ matrix.cmake_build_type }}
cmake --build build --parallel 2
cmake --install build
- name: Checkout n2p2
if: ${{ matrix.nnp == 'ON' }}
uses: actions/checkout@v3
with:
repository: CompPhysVienna/n2p2
ref: v2.0.1
path: n2p2
- name: Build n2p2
if: ${{ matrix.nnp == 'ON' }}
working-directory: n2p2/src
run: |
mkdir -p $HOME/n2p2/include
mkdir -p $HOME/n2p2/lib
make libnnpif INTERFACES=CabanaMD PROJECT_INCLUDE=$HOME/n2p2/include PROJECT_LIB=$HOME/n2p2/lib
- name: Checkout CabanaMD
uses: actions/checkout@v3
- name: Build CabanaMD
run: |
cmake -B build \
-DCMAKE_INSTALL_PREFIX=$HOME/CabanaMD \
-DMPIEXEC_MAX_NUMPROCS=2 -DMPIEXEC_PREFLAGS="--oversubscribe" \
-DCMAKE_CXX_COMPILER=${{ matrix.cxx }} \
-DCMAKE_CXX_FLAGS="-Wall -Wextra -pedantic -Werror" \
-DCMAKE_PREFIX_PATH="$HOME/Cabana" \
-DCabanaMD_ENABLE_TESTING=ON \
-DCabanaMD_LAYOUT=${{ matrix.layout }} \
-DCabanaMD_VECTORLENGTH=${{ matrix.vector }} \
-DCabanaMD_ENABLE_NNP=${{ matrix.nnp }} \
-DCabanaMD_ENABLE_LB=ON \
-DN2P2_DIR=$HOME/n2p2 \
-DCabanaMD_LAYOUT_NNP=${{ matrix.layout_nnp }} \
-DCabanaMD_VECTORLENGTH_NNP=${{ matrix.vector_nnp }}
cmake --build build --parallel 2
CTEST_OUTPUT_ON_FAILURE=1 cmake --build build --target test
cmake --install build