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debug_champ_intel_and_gnu.yml
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name: Debug build CHAMP with Intel and GNU
on:
push:
branches: [main, ci_hotfix]
pull_request:
branches: [main]
workflow_dispatch:
inputs:
tags:
description: 'Test tags (default: short)'
default: "short"
jobs:
debug_build_test_champ:
name: build and test with ${{ matrix.toolchain }} ${{ matrix.mode }} mode
runs-on: ubuntu-22.04
timeout-minutes: 200
strategy:
matrix:
toolchain: ['intel','gnu']
mode: ['RELEASE']
exclude:
- toolchain: 'intel'
mode: 'DEBUG'
fail-fast: false
defaults:
run:
shell: bash --noprofile --norc {0}
steps:
- uses: actions/checkout@v2
- name: Get Intel Key
if: matrix.toolchain == 'intel'
run: |
wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
rm GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
sudo add-apt-repository "deb https://apt.repos.intel.com/oneapi all main"
sudo apt-get update
- name: Install Cmake and HDF5
run: |
sudo apt-get update
sudo apt-get install -y cmake
sudo apt-get install -y libhdf5-dev
- name: Install GNU compilers and libraries
if: matrix.toolchain == 'gnu'
run: |
sudo apt install -y gfortran
sudo apt install -y openmpi-bin
sudo apt install -y libopenmpi-dev
sudo apt install -y gawk
sudo apt install -y liblapack-dev
sudo apt install -y libblas-dev
gawk --version
mpirun --version
gfortran --version
- name: install Intel oneapi components
if: matrix.toolchain == 'intel'
run: |
sudo apt-get install -y intel-oneapi-common-vars
sudo apt-get install -y intel-oneapi-compiler-fortran-2021.3.0
sudo apt-get install -y intel-oneapi-mkl-2021.3.0
sudo apt-get install -y intel-oneapi-mkl-devel-2021.3.0
sudo apt-get install -y intel-oneapi-mpi-2021.3.0
sudo apt-get install -y intel-oneapi-mpi-devel-2021.3.0
- name: Install Trexio
run: |
sudo apt-get update
sudo apt-get install -y cmake
sudo apt-get install -y libhdf5-dev
sudo apt-get install -y gfortran
sudo apt-get install -y gcc
wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz
tar -xzf trexio-1.0.0.tar.gz
cd trexio-1.0.0/
./configure FC=gfortran CC=gcc
make all
make check
sudo make install
sudo cp include/* /usr/local/include/
- name: Compile the CHAMP code with INTEL
if: matrix.toolchain == 'intel'
run: |
source /opt/intel/oneapi/setvars.sh
printenv >> $GITHUB_ENV
which mpiifort
MPIRUN=`which mpirun`
echo "mpirun used is " $MPIRUN
cmake --version
# cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort -DCMAKE_BUILD_TYPE=DEBUG
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort
cmake --build build -- -j2
ulimit -s unlimited
- name: Compile with GNU
if: matrix.toolchain == 'gnu'
run: |
printenv >> $GITHUB_ENV
which mpif90
MPIRUN=`which mpirun`
echo "mpirun used is " $MPIRUN
cmake --version
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_BUILD_TYPE=${{ matrix.mode }}
cmake --build build -- -j2
ulimit -s unlimited
- name: "Test 01 (H2) sto basis optimize jastrow sr_n method on 1 processor"
run: |
echo "Running the tests using the new parser. H2 "
cd tests/CI_test/VMC-H2
echo "Running the optimization calculation"
mpirun -np 1 $HOME/work/champ/champ/bin/vmc.mov1 -i revised_vmc.inp -o revised_vmc_single.out -e error
echo "Comparing the energy with the reference one (total E = -1.0059842 +- 0.0070988) "
$HOME/work/champ/champ/tools/compare_value.py revised_vmc_single.out "total E" -1.0059842 0.0070988
- name: "Test 02 (H2) sto basis optimize jastrow sr_n method on 2 processors"
run: |
ulimit -s unlimited
echo "Running the tests using the new parser. H2 "
cd tests/CI_test/VMC-H2
echo "Running the optimization calculation"
mpirun -np 2 ${{ matrix.toolchain == 'gnu' && '--oversubscribe' || '' }} $HOME/work/champ/champ/bin/vmc.mov1 -i revised_vmc.inp -o revised_vmc_double.out -e error
echo "Comparing the energy with the reference one (total E = -1.0108635 +- 0.0054667) "
$HOME/work/champ/champ/tools/compare_value.py revised_vmc_double.out "total E" -1.0108635 0.0054667
- name: "Test 03 (H2) sto basis optimize wf+jastrow using lin_d method nopt_iter=20 on 1 processor"
continue-on-error: true
run: |
ulimit -s unlimited
echo "Running the tests using the new parser. H2 "
cd tests/CI_test/VMC-H2
echo "Running the optimization calculation"
mpirun -np 1 $HOME/work/champ/champ/bin/vmc.mov1 -i revised_vmc_lin.inp -o revised_vmc_lin_single.out -e error
echo "Comparing the energy with the reference one (total E = -1.0608157 +- 0.0026295) "
$HOME/work/champ/champ/tools/compare_value.py revised_vmc_lin_single.out "total E" -1.0608157 0.0026295
- name: "Test 04 (H2) sto basis optimize wf+jastrow using lin_d method nopt_iter=20 on 2 processors"
continue-on-error: true
run: |
ulimit -s unlimited
echo "Running the tests using the new parser. H2 "
cd tests/CI_test/VMC-H2
echo "Running the optimization calculation"
mpirun -np 2 ${{ matrix.toolchain == 'gnu' && '--oversubscribe' || '' }} $HOME/work/champ/champ/bin/vmc.mov1 -i revised_vmc_lin.inp -o revised_vmc_lin_double.out -e error
echo "Comparing the energy with the reference one (total E = -1.0578796 +- 0.0018813) "
$HOME/work/champ/champ/tools/compare_value.py revised_vmc_lin_double.out "total E" -1.0578796 0.0018813
- name: "Test 05 (H2) corsamp :: sto basis optimize wf+ci+jastrow using linear method nopt_iter=5 on 1 processor"
run: |
ulimit -s unlimited
echo "Running the tests using the new parser. H2 "
cd tests/CI_test/VMC-H2
echo "Running the optimization calculation"
mpirun -np 1 $HOME/work/champ/champ/bin/vmc.mov1 -i revised_vmc_corsamp.inp -o revised_vmc_corsamp_single.out -e error
echo "Comparing the energy with the reference one (Current energy = -0.9926131 +- 0.0120065 ) "
$HOME/work/champ/champ/tools/compare_value.py revised_vmc_corsamp_single.out "Current energy" -0.9926131 0.0120065
#echo "Comparing the energy with the reference one Current best energy + 2*error = -1.0018"
#$HOME/work/champ/champ/tools/compare_value.py revised_vmc_corsamp_single.out "Current best energy + 2*error" -1.0018 0.0114836
- name: "Test 06 (H2) corsamp :: sto basis optimize wf+ci+jastrow using linear method nopt_iter=5 on 2 processor"
run: |
ulimit -s unlimited
echo "Running the tests using the new parser. H2 "
cd tests/CI_test/VMC-H2
echo "Running the optimization calculation"
mpirun -np 2 ${{ matrix.toolchain == 'gnu' && '--oversubscribe' || '' }} $HOME/work/champ/champ/bin/vmc.mov1 -i revised_vmc_corsamp.inp -o revised_vmc_corsamp_double.out -e error
echo "Comparing the energy with the reference one (Current energy = -1.0135052 +- 0.0069582 ) "
$HOME/work/champ/champ/tools/compare_value.py revised_vmc_corsamp_double.out "Current energy" -1.0135052 0.0069582
#echo "Comparing the energy with the reference one Current best energy + 2*error = -1.0008"
#$HOME/work/champ/champ/tools/compare_value.py revised_vmc_corsamp_double.out "Current best energy + 2*error" -1.0008 0.0085151