Skip to content

Now the CI will try to use nvhpc for real #1268

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Closed
Iximiel wants to merge 16 commits into from
+306 −267
Closed

Now the CI will try to use nvhpc for real #1268

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
16 commits
Select commit Hold shift + click to select a range
b85017f
trying to actually using nvhpc in the CI
Iximiel May 27, 2025
e2f12a2
trying to use oversubscribe also for nvhpc
Iximiel May 29, 2025
d18da1e
-rebase this away?- asserting that pcv is initialized
Iximiel May 29, 2025
4fc9c7a
-rebase this away?- removing mpi
Iximiel May 29, 2025
0b711cb
simplifying the CI -rebase away-
Iximiel Jun 16, 2025
bb68524
trying the new settings in nvhpc
Iximiel Jun 16, 2025
f8e2e3f
check the list of avaiable -gpu options
Iximiel Jun 16, 2025
57d6fa9
correction how to run nvc++
Iximiel Jun 16, 2025
e1addff
Moved the explicit specializations of writeInGraph in Custom.cpp
Iximiel Jun 17, 2025
000a596
reducign precision in some tests
Iximiel Jun 30, 2025
de6ba27
removing ves and isdb from compilation with nvhcp
Iximiel Jun 30, 2025
82ed710
more focussed CI
Iximiel Jul 2, 2025
6c7744c
trying to compile with no MPI
Iximiel Jul 2, 2025
a0832b9
removing a small warning
Iximiel Jul 2, 2025
746c59c
adding -Minfo=all to the cxxflags
Iximiel Jul 2, 2025
3f3ec0e
correctiong a typo
Iximiel Jul 3, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
24 changes: 12 additions & 12 deletions .github/workflows/ci.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -19,18 +19,18 @@ jobs:
uses: ./.github/workflows/linuxWF.yml
secrets: inherit

codecheck:
uses: ./.github/workflows/codecheckWF.yml
secrets: inherit
# codecheck:
# uses: ./.github/workflows/codecheckWF.yml
# secrets: inherit

mac:
uses: ./.github/workflows/macWF.yml
secrets: inherit
# mac:
# uses: ./.github/workflows/macWF.yml
# secrets: inherit

docker:
uses: ./.github/workflows/dockerWF.yml
secrets: inherit
# docker:
# uses: ./.github/workflows/dockerWF.yml
# secrets: inherit

conda:
uses: ./.github/workflows/condaWF.yml
secrets: inherit
# conda:
# uses: ./.github/workflows/condaWF.yml
# secrets: inherit
65 changes: 56 additions & 9 deletions .github/workflows/linuxWF.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -19,17 +19,17 @@ jobs:
fail-fast: false
matrix:
variant:
- -doc-mpi-
- -mpi-
- -coverage-mpi-
- -debug-
- -debug-mpi-
# - -doc-mpi-
# - -mpi-
# - -coverage-mpi-
# - -debug-
# - -debug-mpi-
# temporarily commented out
# see https://github.com/plumed/plumed2/issues/976
- -intel-
- -pycv-mpi-
# - -intel-
# - -pycv-mpi-
#this does not install mpi but uses the internal one
- -nvhpc-mpi-
- -nvhpc-
steps:
- uses: actions/checkout@v4
- uses: actions/cache@v4
Expand Down Expand Up @@ -157,6 +157,40 @@ jobs:
echo 'deb [signed-by=/usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg] https://developer.download.nvidia.com/hpc-sdk/ubuntu/amd64 /' | sudo tee /etc/apt/sources.list.d/nvhpc.list
sudo apt-get update -y
sudo apt-get install -y nvhpc-24-3
NVHOME=/opt/nvidia/hpc_sdk
NVARCH=`uname -s`_`uname -m`
# echo "NVHPC=$NVHOME" >> $GITHUB_ENV
# echo "NVHPC_ROOT=$NVHOME/$NVARCH/24.3" >> $GITHUB_ENV
nvcudadir=$NVHOME/$NVARCH/24.3/cuda
nvcompdir=$NVHOME/$NVARCH/24.3/compilers
nvmathdir=$NVHOME/$NVARCH/24.3/math_libs
nvcommdir=$NVHOME/$NVARCH/24.3/comm_libs

echo "PATH=$nvcudadir/bin:$nvcompdir/bin:$nvcommdir/mpi/bin:$nvcompdir/extras/qd/bin:$PATH" >> $GITHUB_ENV
# echo "LD_LIBRARY_PATH=$nvcudadir/lib64:$nvcudadir/12.3/targets/x86_64-linux/lib/stubs/:$nvcudadir/extras/CUPTI/lib64:$nvcompdir/extras/qd/lib:$nvcompdir/lib:$nvmathdir/lib64:$nvcommdir/nccl/lib:$nvcommdir/nvshmem/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV
# echo "CPATH=$nvmathdir/include:$nvcommdir/nccl/include:$nvcommdir/nvshmem/include:$nvcompdir/extras/qd/include/qd:$CPATH" >> $GITHUB_ENV
# echo "NVHPC_CUDA_HOME=$nvcudadir/12.3" >> $GITHUB_ENV

#uncomment to try to use MPI
# echo "CXX=$nvcommdir/mpi/bin/mpic++" >> $GITHUB_ENV
# echo "CC=$nvcommdir/mpi/bin/mpicc" >> $GITHUB_ENV
# echo "FC=$nvcommdir/mpi/bin/mpif90" >> $GITHUB_ENV

$nvcompdir/bin/nvc++ -help -gpu
echo "CXX=$nvcompdir/bin/nvc++" >> $GITHUB_ENV
echo "CC=$nvcompdir/bin/nvc" >> $GITHUB_ENV
echo "FC=$nvcompdir/bin/nvfortran" >> $GITHUB_ENV

echo "Testing (at least the compilation) with openacc, discarding membranefusion due to some incompatibilities with nvhpc"
echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-openacc PLUMED_ACC_TYPE=gpu PLUMED_ACC_GPU=cc80 --enable-modules=all:-membranefusion:-ves:-isdb" >> $GITHUB_ENV

# Using the same environment variables as the plain mpi installation
echo "OMPI_MCA_btl_base_warn_component_unused=0" >> $GITHUB_ENV
echo "OMPI_MCA_btl_base_verbose=0" >> $GITHUB_ENV
echo "OMPI_MCA_plm=isolated" >> $GITHUB_ENV
echo "OMPI_MCA_btl_vader_single_copy_mechanism=none" >> $GITHUB_ENV
echo "OMPI_MCA_rmaps_base_oversubscribe=yes" >> $GITHUB_ENV
echo "PLUMED_CXXFLAGS=-O3 -Minfo=all" >> $GITHUB_ENV
# nvhpcinstalls his own mpi compilers
- name: Install MPI
# install MPI at last since it modifies CC and CXX
Expand All @@ -172,10 +206,23 @@ jobs:
echo "OMPI_MCA_rmaps_base_oversubscribe=yes" >> $GITHUB_ENV
pip install --user mpi4py
python -c "import mpi4py"
- name: Config PLUMED
id: config
run: |
ccache -s -M 100M
if [[ -n $PLUMED_CXXFLAGS ]]; then
PLUMED_CXXFLAGS_KEY="CXXFLAGS="
fi
#removed LDFLAGS=-Wl,-rpath,$LD_LIBRARY_PATH
./configure CXX="ccache $CXX" --enable-boost_serialization --disable-dependency-tracking --enable-modules=all $PLUMED_CONFIG $PLUMED_CXXFLAGS_KEY"$PLUMED_CXXFLAGS" --prefix="$HOME/opt"
ccache -s -M 100M
- name: Config Log
if: failure() && steps.config.outcome == 'failure'
run: cat config.log

- name: Build PLUMED
run: |
ccache -s -M 100M
./configure CXX="ccache $CXX" --enable-boost_serialization --disable-dependency-tracking --enable-modules=all $PLUMED_CONFIG --prefix=$HOME/opt
make -j 4
make install
# check for global symbols, see https://github.com/plumed/plumed2/issues/549
Expand Down
40 changes: 20 additions & 20 deletions regtest/basic/rt-ttmetad0/HILLS-nonperiodic-case1.reference
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,23 +1,23 @@
#! FIELDS time psi sigma_psi height biasf
#! SET multivariate false
#! SET kerneltype stretched-gaussian
1 1.938132764982607 0.2 1.2 -1
2 1.966349061093571 0.2 1.2 -1
3 1.988460591924974 0.2 1.2 -1
4 1.890108457957857 0.2 1.2 -1
5 2.030630313314516 0.2 1.2 -1
6 1.877631741588439 0.2 1.2 -1
7 1.9487542529822 0.2 1.2 -1
8 1.902457857730782 0.2 1.2 -1
9 1.981347055320541 0.2 1.2 -1
10 1.968444216110897 0.2 1.2 -1
11 1.980702405742474 0.2 1.2 -1
12 1.948618696187008 0.2 1.2 -1
13 1.954734059705066 0.2 1.2 -1
14 2.041520579428038 0.2 1.2 -1
15 1.916576972544074 0.2 1.2 -1
16 1.94328347326306 0.2 1.2 -1
17 2.062462992805603 0.2 1.2 -1
18 1.943260862166429 0.2 1.2 -1
19 1.964159206212332 0.2 1.2 -1
20 1.929638968944854 0.2 1.2 -1
1.00000000000000 1.93813276498261 0.20000000000000 1.20000000000000 -1.00000000000000
2.00000000000000 1.96634906109357 0.20000000000000 1.20000000000000 -1.00000000000000
3.00000000000000 1.98846059192497 0.20000000000000 1.20000000000000 -1.00000000000000
4.00000000000000 1.89010845795786 0.20000000000000 1.20000000000000 -1.00000000000000
5.00000000000000 2.03063031331452 0.20000000000000 1.20000000000000 -1.00000000000000
6.00000000000000 1.87763174158844 0.20000000000000 1.20000000000000 -1.00000000000000
7.00000000000000 1.94875425298220 0.20000000000000 1.20000000000000 -1.00000000000000
8.00000000000000 1.90245785773078 0.20000000000000 1.20000000000000 -1.00000000000000
9.00000000000000 1.98134705532054 0.20000000000000 1.20000000000000 -1.00000000000000
10.00000000000000 1.96844421611090 0.20000000000000 1.20000000000000 -1.00000000000000
11.00000000000000 1.98070240574247 0.20000000000000 1.20000000000000 -1.00000000000000
12.00000000000000 1.94861869618701 0.20000000000000 1.20000000000000 -1.00000000000000
13.00000000000000 1.95473405970507 0.20000000000000 1.20000000000000 -1.00000000000000
14.00000000000000 2.04152057942804 0.20000000000000 1.20000000000000 -1.00000000000000
15.00000000000000 1.91657697254407 0.20000000000000 1.20000000000000 -1.00000000000000
16.00000000000000 1.94328347326306 0.20000000000000 1.20000000000000 -1.00000000000000
17.00000000000000 2.06246299280560 0.20000000000000 1.20000000000000 -1.00000000000000
18.00000000000000 1.94326086216643 0.20000000000000 1.20000000000000 -1.00000000000000
19.00000000000000 1.96415920621233 0.20000000000000 1.20000000000000 -1.00000000000000
20.00000000000000 1.92963896894485 0.20000000000000 1.20000000000000 -1.00000000000000
40 changes: 20 additions & 20 deletions regtest/basic/rt-ttmetad0/HILLS-nonperiodic-case2.reference
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,23 +1,23 @@
#! FIELDS time psi sigma_psi height biasf
#! SET multivariate false
#! SET kerneltype stretched-gaussian
1 1.938132764982607 0.2 1.2 -1
2 1.966349061093571 0.2 1.2 -1
3 1.988460591924974 0.2 1.2 -1
4 1.890108457957857 0.2 1.2 -1
5 2.030630313314516 0.2 1.2 -1
6 1.877631741588439 0.2 1.2 -1
7 1.9487542529822 0.2 1.2 -1
8 1.902457857730782 0.2 1.2 -1
9 1.981347055320541 0.2 1.2 -1
10 1.968444216110897 0.2 1.2 -1
11 1.980702405742474 0.2 1.2 -1
12 1.948618696187008 0.2 1.2 -1
13 1.954734059705066 0.2 1.2 -1
14 2.041520579428038 0.2 1.2 -1
15 1.916576972544074 0.2 1.2 -1
16 1.94328347326306 0.2 1.2 -1
17 2.062462992805603 0.2 1.2 -1
18 1.943260862166429 0.2 1.2 -1
19 1.964159206212332 0.2 1.2 -1
20 1.929638968944854 0.2 1.2 -1
1.00000000000000 1.93813276498261 0.20000000000000 1.20000000000000 -1.00000000000000
2.00000000000000 1.96634906109357 0.20000000000000 1.20000000000000 -1.00000000000000
3.00000000000000 1.98846059192497 0.20000000000000 1.20000000000000 -1.00000000000000
4.00000000000000 1.89010845795786 0.20000000000000 1.20000000000000 -1.00000000000000
5.00000000000000 2.03063031331452 0.20000000000000 1.20000000000000 -1.00000000000000
6.00000000000000 1.87763174158844 0.20000000000000 1.20000000000000 -1.00000000000000
7.00000000000000 1.94875425298220 0.20000000000000 1.20000000000000 -1.00000000000000
8.00000000000000 1.90245785773078 0.20000000000000 1.20000000000000 -1.00000000000000
9.00000000000000 1.98134705532054 0.20000000000000 1.20000000000000 -1.00000000000000
10.00000000000000 1.96844421611090 0.20000000000000 1.20000000000000 -1.00000000000000
11.00000000000000 1.98070240574247 0.20000000000000 1.20000000000000 -1.00000000000000
12.00000000000000 1.94861869618701 0.20000000000000 1.20000000000000 -1.00000000000000
13.00000000000000 1.95473405970507 0.20000000000000 1.20000000000000 -1.00000000000000
14.00000000000000 2.04152057942804 0.20000000000000 1.20000000000000 -1.00000000000000
15.00000000000000 1.91657697254407 0.20000000000000 1.20000000000000 -1.00000000000000
16.00000000000000 1.94328347326306 0.20000000000000 1.20000000000000 -1.00000000000000
17.00000000000000 2.06246299280560 0.20000000000000 1.20000000000000 -1.00000000000000
18.00000000000000 1.94326086216643 0.20000000000000 1.20000000000000 -1.00000000000000
19.00000000000000 1.96415920621233 0.20000000000000 1.20000000000000 -1.00000000000000
20.00000000000000 1.92963896894485 0.20000000000000 1.20000000000000 -1.00000000000000
40 changes: 20 additions & 20 deletions regtest/basic/rt-ttmetad0/HILLS-periodic-case1.reference
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,23 +3,23 @@
#! SET kerneltype stretched-gaussian
#! SET min_phi -pi
#! SET max_phi pi
1 -1.483864797032211 0.2 1.2 -1
2 -1.324349464027241 0.2 1.2 -1
3 -1.334014372833683 0.2 1.2 -1
4 -1.461334733547937 0.2 1.2 -1
5 -1.220227832598179 0.2 1.2 -1
6 -1.388275748836901 0.2 1.2 -1
7 -1.548083770068421 0.2 1.2 -1
8 -1.842857738569458 0.2 1.2 -1
9 -2.242442614461024 0.2 1.2 -1
10 -1.148221252978592 0.2 1.2 -1
11 -1.757993684553651 0.2 1.2 -1
12 -1.318567054245503 0.2 1.2 -1
13 -2.991104158561357 0.2 1.2 -1
14 -1.411190277910799 0.2 1.2 -1
15 -2.59947290674873 0.2 1.2 -1
16 -1.460820764733805 0.2 1.2 -1
17 -1.379146894998496 0.2 1.2 -1
18 -1.677124361971585 0.2 1.2 -1
19 -1.524070841192655 0.2 1.2 -1
20 -1.199652274777625 0.2 1.2 -1
1.00000000000000 -1.48386479703221 0.20000000000000 1.20000000000000 -1.00000000000000
2.00000000000000 -1.32434946402724 0.20000000000000 1.20000000000000 -1.00000000000000
3.00000000000000 -1.33401437283368 0.20000000000000 1.20000000000000 -1.00000000000000
4.00000000000000 -1.46133473354794 0.20000000000000 1.20000000000000 -1.00000000000000
5.00000000000000 -1.22022783259818 0.20000000000000 1.20000000000000 -1.00000000000000
6.00000000000000 -1.38827574883690 0.20000000000000 1.20000000000000 -1.00000000000000
7.00000000000000 -1.54808377006842 0.20000000000000 1.20000000000000 -1.00000000000000
8.00000000000000 -1.84285773856946 0.20000000000000 1.20000000000000 -1.00000000000000
9.00000000000000 -2.24244261446102 0.20000000000000 1.20000000000000 -1.00000000000000
10.00000000000000 -1.14822125297859 0.20000000000000 1.20000000000000 -1.00000000000000
11.00000000000000 -1.75799368455365 0.20000000000000 1.20000000000000 -1.00000000000000
12.00000000000000 -1.31856705424550 0.20000000000000 1.20000000000000 -1.00000000000000
13.00000000000000 -2.99110415856136 0.20000000000000 1.20000000000000 -1.00000000000000
14.00000000000000 -1.41119027791080 0.20000000000000 1.20000000000000 -1.00000000000000
15.00000000000000 -2.59947290674873 0.20000000000000 1.20000000000000 -1.00000000000000
16.00000000000000 -1.46082076473381 0.20000000000000 1.20000000000000 -1.00000000000000
17.00000000000000 -1.37914689499850 0.20000000000000 1.20000000000000 -1.00000000000000
18.00000000000000 -1.67712436197158 0.20000000000000 1.20000000000000 -1.00000000000000
19.00000000000000 -1.52407084119266 0.20000000000000 1.20000000000000 -1.00000000000000
20.00000000000000 -1.19965227477763 0.20000000000000 1.20000000000000 -1.00000000000000
Loading
Loading