mirror of https://github.com/QMCPACK/qmcpack.git
Update nightly testing versions
This commit is contained in:
Paul Kent
parent
baf31d3b8b
commit
4b8f5c1b2c
20
README.md
20
README.md
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@ -24,23 +24,23 @@ performance and easiest configuration.
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Nightly testing currently includes the following software versions on x86:
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* Compilers
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* GCC 10.2.0, 7.3.0
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* Clang/LLVM 10.0.1, 6.0.1
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* GCC 10.2.0, 8.3.0
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* Clang/LLVM 11.0.1
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* Intel 19.1.1.217 configured to use C++ library from GCC 8.3.0
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* PGI 19.4 configured to use C++ library from GCC 8.3.0
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* Boost 1.74.0, 1.68.0
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* HDF5 1.10.5, 1.8.19
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* PGI/NVIDIA HPC SDK 20.9 configured to use C++ library from GCC 8.3.0
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* Boost 1.75.0, 1.68.0
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* HDF5 1.12.0, 1.8.19
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* FFTW 3.3.8, 3.3.4
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* CMake 3.18.2, 3.12.1
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* CMake 3.19.5, 3.13.2
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* MPI
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* OpenMPI 4.0.4, 3.1.2
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* OpenMPI 4.1.0, 3.1.6
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* Intel MPI 19.1.1.217
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* CUDA 10.2.89
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* CUDA 11.2.1
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Workflow tests are performed with Quantum Espresso v6.4.1 and PySCF v1.7.4. These check trial wavefunction generation and
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Workflow tests are performed with Quantum Espresso v6.7.0 and PySCF v1.7.5. These check trial wavefunction generation and
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conversion through to actual QMC runs.
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On a developmental basis we also check the latest Clang development version, AMD AOMP and Intel OneAPI compilers.
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On a developmental basis we also check the latest Clang and GCC development versions, AMD AOMP and Intel OneAPI compilers.
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# Building with CMake
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@ -23,14 +23,18 @@ esac
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if [[ $localonly == "yes" ]]; then
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echo --- Local CMake/Make/CTest only. No cdash drop.
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echo --- Local CMake/Make/CTest only. No cdash drop.
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fi
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if [ -e `dirname "$0"`/ornl_update.sh ]; then
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echo --- Updates
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source `dirname "$0"`/ornl_update.sh
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if [[ $jobtype == "weekly" ]]; then
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if [ -e `dirname "$0"`/ornl_update.sh ]; then
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echo --- Running compiler updates
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source `dirname "$0"`/ornl_update.sh
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fi
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fi
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if [ -e `dirname "$0"`/ornl_versions.sh ]; then
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source `dirname "$0"`/ornl_versions.sh
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else
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@ -62,16 +66,16 @@ echo --- Host is $ourhostname
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case "$ourhostname" in
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sulfur )
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if [[ $jobtype == "nightly" ]]; then
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buildsys="build_gccnew build_intel2020_nompi build_intel2020 build_intel2020_complex build_intel2020_mixed build_intel2020_complex_mixed build_gccnew_nompi_mkl build_gccold_nompi_mkl build_clangnew_nompi_mkl build_gccnew_nompi build_clangnew_nompi build_gccnew_mkl build_gccnew_mkl_complex build_clangnew_mkl build_clangnew_mkl_complex build_clangnew_mkl_mixed build_gcclegacycuda build_gcclegacycuda_complex build_gcclegacycuda_full build_pgi2020_nompi build_clangdev_nompi_mkl"
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buildsys="build_gccnew build_intel2020_nompi build_intel2020 build_intel2020_complex build_intel2020_mixed build_intel2020_complex_mixed build_gccnew_nompi_mkl build_gccold_nompi_mkl build_clangnew_nompi_mkl build_gccnew_nompi build_clangnew_nompi build_gccnew_mkl build_gccnew_mkl_complex build_gccdev_mkl build_gccdev_mkl_complex build_clangnew_mkl build_clangnew_mkl_complex build_clangnew_mkl_mixed build_gcclegacycuda build_gcclegacycuda_complex build_gcclegacycuda_full build_pgi2020_nompi build_clangdev_nompi_mkl build_clangdev_nompi_mkl_complex build_clangdev_offloadcuda_nompi_mkl build_clangdev_offloadcuda_nompi_mkl_complex build_gccnew_debug_mkl build_gccnew_debug_complex_mkl"
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else
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buildsys="build_gccnew_mkl_nompi build_clangnew_mkl_nompi build_intel2020_nompi build_intel2020 build_intel2020_complex build_intel2020_mixed build_intel2020_complex_mixed build_gcclegacycuda build_gcclegacycuda_complex build_pgi2020_nompi"
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fi
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;;
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nitrogen )
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if [[ $jobtype == "nightly" ]]; then
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buildsys="build_gccnew build_pgi2020_nompi build_clangdev_nompi build_clangdev_offloadcuda_nompi build_gccnew_nompi build_gccnew_nompi_complex build_clangnew build_clangnew_complex build_clangnew_mixed build_clangnew_complex_mixed build_aompnew_nompi build_aompnew build_aompnew_nompi_mixed build_aompnew_mixed build_aompnew_nompi_complex_mixed build_aompnew_complex_mixed build_aompnew_nompi_complex build_aompnew_complex build_gcclegacycuda build_gcclegacycuda_full build_gcclegacycuda_complex build_gccnew_complex"
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buildsys="build_gccnew build_pgi2020_nompi build_clangdev_nompi build_clangdev_offloadcuda_nompi build_gccnew_nompi build_gccnew_nompi_complex build_clangnew build_clangnew_complex build_clangnew_mixed build_clangnew_complex_mixed build_clangdev_offloadcuda_nompi_complex build_clangdev_offloadcuda_nompi_mixed build_clangdev_offloadcuda_nompi_complex_mixed build_aompnew_nompi build_aompnew build_aompnew_nompi_mixed build_aompnew_mixed build_aompnew_nompi_complex_mixed build_aompnew_complex_mixed build_aompnew_nompi_complex build_aompnew_complex build_gcclegacycuda build_gcclegacycuda_full build_gcclegacycuda_complex build_gccnew_complex build_gccdev build_gccdev_complex"
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else
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buildsys="build_gccnew build_pgi2020_nompi build_aompnew_mixed build_gcclegacycuda build_gcclegacycuda_complex build_gccnew_complex build_clangnew build_clangdev_offloadcuda_nompi"
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buildsys="build_gccnew build_pgi2020_nompi build_aompnew_mixed build_gcclegacycuda build_gcclegacycuda_complex build_gccnew_complex build_clangnew build_clangdev_offloadcuda_nompi build_clangdev_offloadcuda_nompi_complex"
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fi
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;;
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* )
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@ -114,6 +118,9 @@ export OMP_NUM_THREADS=16
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#export FI_PROVIDER=sockets
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export I_MPI_FABRICS=shm
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# LLVM Offload bug workaround 2021-03-02
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export LIBOMP_USE_HIDDEN_HELPER_TASK=OFF
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module() { eval `/usr/bin/modulecmd bash $*`; }
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export SPACK_ROOT=$HOME/apps/spack
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@ -160,7 +167,7 @@ echo --- PYTHONPATH=$PYTHONPATH
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# Future improvement: use spack version or build for more compiler variants
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#
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export QE_VERSION=6.4.1
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export QE_VERSION=6.7.0
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sys=build_gccnew
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# QE version 6.x unpacks to qe-; Older versions 5.x uses espresso-
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export QE_PREFIX=qe-
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@ -261,7 +268,7 @@ mkdir build
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cd build
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cmake -DWITH_F12=1 -DWITH_RANGE_COULOMB=1 -DWITH_COULOMB_ERF=1 \
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-DCMAKE_INSTALL_PREFIX:PATH=$here -DCMAKE_INSTALL_LIBDIR:PATH=lib ..
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make
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make -j 48
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make install
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cd ..
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@ -275,7 +282,7 @@ git checkout 4.3.4
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autoreconf -i
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./configure --prefix=$here --libdir=$herelib --enable-vxc --enable-fxc --enable-kxc \
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--enable-shared --disable-static --enable-shared --disable-fortran LIBS=-lm
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make
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make -j 48
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make install
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cd ..
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@ -288,7 +295,7 @@ mkdir build
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cd build
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cmake -DCMAKE_BUILD_TYPE=RELEASE -DBUILD_SHARED_LIBS=1 -DXC_MAX_ORDER=3 -DXCFUN_ENABLE_TESTS=0 \
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-DCMAKE_INSTALL_PREFIX:PATH=$here -DCMAKE_INSTALL_LIBDIR:PATH=lib ..
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make
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make -j 48
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make install
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cd ..
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cd ..
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@ -301,7 +308,7 @@ cd pyscf/lib
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mkdir build
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cd build
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cmake -DBUILD_LIBCINT=0 -DBUILD_LIBXC=0 -DBUILD_XCFUN=0 -DCMAKE_INSTALL_PREFIX:PATH=$here ..
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make
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make -j 48
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echo --- PySCF build done
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export PYTHONPATH=$topdir:$PYTHONPATH
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export LD_LIBRARY_PATH=$herelib:$LD_LIBRARY_PATH
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@ -341,6 +348,9 @@ cd $sys
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if [[ $sys == *"gccnew"* ]]; then
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ourenv=gccnewbuild
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fi
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if [[ $sys == *"gccdev"* ]]; then
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ourenv=gccdevbuild
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fi
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if [[ $sys == *"gccold"* ]]; then
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ourenv=gccoldbuild
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fi
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@ -384,12 +394,17 @@ gccnewbuild) echo $ourenv
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spack load --first boost@$boost_vnew%gcc@$gcc_vnew
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spack load hdf5@$hdf5_vnew%gcc@$gcc_vnew
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spack load --first cmake@$cmake_vnew%gcc@$gcc_vnew
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spack load --first libxml2@$libxml2_v%gcc@$gcc_vnew
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spack load --first fftw@$fftw_vnew%gcc@$gcc_vnew
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if [[ $sys != *"nompi"* ]]; then
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spack load openmpi@$ompi_vnew%gcc@$gcc_vnew
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spack load py-mpi4py%gcc@$gcc_vnew
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fi
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spack load --first libxml2@$libxml2_v%gcc@$gcc_vnew
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spack load --first fftw@$fftw_vnew%gcc@$gcc_vnew
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spack load py-numpy%gcc@$gcc_vnew
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spack load py-scipy%gcc@$gcc_vnew
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spack load py-h5py%gcc@$gcc_vnew
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spack load py-lxml%gcc@$gcc_vnew
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spack load py-pandas%gcc@$gcc_vnew
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# if [ "$ourplatform" == "AMD" ]; then
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# spack load amdblis
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# spack load netlib-lapack
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@ -412,6 +427,45 @@ gccnewbuild) echo $ourenv
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# For debugging module availability etc. can check if afmctools are working here
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#${test_dir}/qmcpack/utils/afqmctools/bin/pyscf_to_afqmc.py
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;;
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gccdevbuild) echo $ourenv
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spack load gcc@master
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spack load python%gcc@$gcc_vnew
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spack load --first boost@$boost_vnew%gcc@$gcc_vnew
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spack load hdf5@$hdf5_vnew%gcc@$gcc_vnew
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spack load --first cmake@$cmake_vnew%gcc@$gcc_vnew
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spack load --first libxml2@$libxml2_v%gcc@$gcc_vnew
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spack load --first fftw@$fftw_vnew%gcc@$gcc_vnew
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if [[ $sys != *"nompi"* ]]; then
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spack load openmpi@$ompi_vnew%gcc@$gcc_vnew
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spack load py-mpi4py%gcc@$gcc_vnew
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fi
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spack load py-numpy%gcc@$gcc_vnew
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spack load py-scipy%gcc@$gcc_vnew
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spack load py-h5py%gcc@$gcc_vnew
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spack load py-lxml%gcc@$gcc_vnew
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spack load py-pandas%gcc@$gcc_vnew
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# if [ "$ourplatform" == "AMD" ]; then
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# spack load amdblis
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# spack load netlib-lapack
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# else
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# spack load blis
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# spack load netlib-lapack
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# fi
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# spack load openblas%gcc@${gcc_vnew} threads=openmp
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spack load openblas threads=openmp
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# # Make PySCF available
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# export PYSCF_BIN=$PYSCF_HOME
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# export PYTHONPATH=${test_dir}/build_gccnew_pyscf/pyscf:$PYTHONPATH
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# export PYTHONPATH=${test_dir}/qmcpack/utils/afqmctools/:$PYTHONPATH
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# export PYTHONPATH=${test_dir}/qmcpack/src/QMCTools/:$PYTHONPATH
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# export LD_LIBRARY_PATH=${test_dir}/build_gccnew_pyscf/pyscf/opt/lib:$LD_LIBRARY_PATH
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# echo PYSCF_BIN=$PYSCF_HOME
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# echo PYTHONPATH=$PYTHONPATH
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# echo LD_LIBRARY_PATH=$LD_LIBRARY_PATH
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# # For debugging module availability etc. can check if afmctools are working here
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# #${test_dir}/qmcpack/utils/afqmctools/bin/pyscf_to_afqmc.py
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;;
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gccoldbuild) echo $ourenv
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spack load gcc@$gcc_vold
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spack load python%gcc@$gcc_vold
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@ -539,7 +593,11 @@ module list
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# Construct test name and configure flags
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# Compiler and major version, MPI or not
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if [[ $sys == *"gcc"* ]]; then
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compilerversion=`gcc --version|grep ^gcc|sed 's/^.* //g'|sed 's/\..*//g'`
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if [[ $sys == *"gccdev"* ]]; then
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compilerversion=Dev
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else
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compilerversion=`gcc --version|grep ^gcc|sed 's/^.* //g'|sed 's/\..*//g'`
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fi
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if [[ $sys == *"nompi"* ]]; then
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QMCPACK_TEST_SUBMIT_NAME=GCC${compilerversion}-NoMPI
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CTCFG="-DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DQMC_MPI=0"
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@ -557,16 +615,16 @@ fi
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fi
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# On sulfur with gcc builds, workaround presumed AVX512 bug
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case "$ourhostname" in
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sulfur )
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echo "Using GCC broadwell architecture override on $ourhostname"
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CTXCFG="-DCMAKE_CXX_FLAGS='-march=broadwell -O3 -DNDEBUG -fomit-frame-pointer -ffast-math';-DCMAKE_C_FLAGS='-march=broadwell -O3 -DNDEBUG -fomit-frame-pointer -ffast-math'"
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;;
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*)
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#case "$ourhostname" in
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# sulfur )
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# echo "Using GCC broadwell architecture override on $ourhostname"
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# CTXCFG="-DCMAKE_CXX_FLAGS='-march=broadwell -O3 -DNDEBUG -fomit-frame-pointer -ffast-math';-DCMAKE_C_FLAGS='-march=broadwell -O3 -DNDEBUG -fomit-frame-pointer -ffast-math'"
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# ;;
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# *)
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echo "No GCC workaround used on this host"
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CTXCFG=""
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;;
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esac
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# ;;
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#esac
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echo $CTXCFG
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fi
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@ -705,6 +763,16 @@ QMCPACK_TEST_SUBMIT_NAME=${QMCPACK_TEST_SUBMIT_NAME}-Full
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CTCFG="$CTCFG -DQMC_MIXED_PRECISION=0"
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fi
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# SoA/AoS build (label aos only)
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if [[ $sys == *"aos"* ]]; then
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QMCPACK_TEST_SUBMIT_NAME=${QMCPACK_TEST_SUBMIT_NAME}-AoS
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CTCFG="$CTCFG -DENABLE_SOA=0"
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echo "*** ERROR: AoS Builds are deprecated as of 2020-05-19"
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exit 1
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else
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CTCFG="$CTCFG -DENABLE_SOA=1"
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fi
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# Boilerplate for all tests
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CTCFG="$CTCFG -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1"
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@ -721,7 +789,7 @@ fi
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# Adjust which tests are run to control overall runtime
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case "$sys" in
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*intel2020*|*gccnew*|*clangnew*|*pgi*|*gcccuda|*aompnew_nompi_mixed) echo "Running full ("less limited") test set for $sys"
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*intel2020*|*gccnew*|*clangnew*|*clangdev*|*pgi*|*gcccuda|*aompnew_nompi_mixed) echo "Running full ("less limited") test set for $sys"
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THETESTS=$LESSLIMITEDTESTS
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;;
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*) echo "Running limited test set for $sys"
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@ -731,7 +799,15 @@ esac
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#THETESTS=$LIMITEDTESTS # for DEBUG. Remove for production.
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echo $THETESTS
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export QMCPACK_TEST_SUBMIT_NAME=${QMCPACK_TEST_SUBMIT_NAME}-Release
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if [[ $sys == *"debug"* ]]; then
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export QMCPACK_TEST_SUBMIT_NAME=${QMCPACK_TEST_SUBMIT_NAME}-Debug
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CTCFG="-DCMAKE_BUILD_TYPE=Debug $CTCFG"
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ctestscriptarg=debug
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else
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export QMCPACK_TEST_SUBMIT_NAME=${QMCPACK_TEST_SUBMIT_NAME}-Release
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ctestscriptarg=release
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fi
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echo $QMCPACK_TEST_SUBMIT_NAME
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echo $CTCFG
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if [[ $localonly == "yes" ]]; then
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@ -754,14 +830,14 @@ esac
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echo --- END ctest `date`
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else
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echo --- START ctest `date`
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echo ctest ${CTCFG} ${GLOBALTCFG} "$CTXCFG" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release ${THETESTS}
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echo ctest ${CTCFG} ${GLOBALTCFG} "$CTXCFG" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,$ctestscriptarg ${THETESTS}
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#Workaround CUDA concurrency problems
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case "$sys" in
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*cuda*)
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ctest ${CTCFG} ${GLOBALTCFG} "$CTXCFG" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release ${THETESTS} -DN_CONCURRENT_TESTS=1
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ctest ${CTCFG} ${GLOBALTCFG} "$CTXCFG" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,$ctestscriptarg ${THETESTS} -DN_CONCURRENT_TESTS=1
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;;
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*)
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ctest -j 48 ${CTCFG} ${GLOBALTCFG} "$CTXCFG" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release ${THETESTS}
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ctest -j 48 ${CTCFG} ${GLOBALTCFG} "$CTXCFG" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,$ctestscriptarg ${THETESTS}
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;;
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esac
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echo --- END ctest `date`
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||||
|
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@ -168,12 +168,12 @@ git clone https://github.com/spack/spack.git
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cd $HOME/apps/spack
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||||
# For reproducibility, use a specific version of Spack
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# Prefer to use tagged releases https://github.com/spack/spack/releases
|
||||
git checkout e15a3438a8311d1be596a949f08cf30584c57d48
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#commit e15a3438a8311d1be596a949f08cf30584c57d48
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#Author: eugeneswalker <38933153+eugeneswalker@users.noreply.github.com>
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||||
#Date: Wed Feb 10 10:14:16 2021 -0800
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||||
git checkout 08054ffce73dc9aeb1dabe7a3abfdb446653cc4f
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||||
#commit 08054ffce73dc9aeb1dabe7a3abfdb446653cc4f (HEAD -> develop, origin/develop, origin/HEAD)
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#Author: Andrew W Elble <aweits@rit.edu>
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#Date: Mon Feb 22 14:02:10 2021 -0500
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#
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||||
# ascent: add version v0.6.0 (#21573)
|
||||
# py-torch: ensure libtorch_global_deps is linked with the c++ library (#21860)
|
||||
|
||||
echo --- Git version and last log entry
|
||||
git log -1
|
||||
|
|
@ -319,7 +319,7 @@ echo --- New python modules
|
|||
#spack install py-numpy^blis%gcc@${gcc_vnew} # will pull in libflame (problems 2020-03-27)
|
||||
spack load gcc@${gcc_vnew}
|
||||
spack load python@${python_version}%gcc@${gcc_vnew}
|
||||
spack install py-numpy%gcc@${gcc_vnew} ^python@${python_version}%gcc@${gcc_vnew} # Will pull in OpenBLAS
|
||||
#spack install py-numpy%gcc@${gcc_vnew} ^python@${python_version}%gcc@${gcc_vnew} # Will pull in OpenBLAS
|
||||
spack install py-scipy%gcc@${gcc_vnew} ^python@${python_version}%gcc@${gcc_vnew}
|
||||
#spack install py-mpi4py%gcc@${gcc_vnew} ^python@${python_version}%gcc@${gcc_vnew} ^openmpi@${ompi_vnew}%gcc@${gcc_vnew} ^libxml2@${libxml2_v}%gcc@${gcc_vnew}
|
||||
spack install py-setuptools%gcc@${gcc_vnew} ^python@${python_version}%gcc@${gcc_vnew}
|
||||
|
|
@ -328,7 +328,7 @@ spack install py-h5py%gcc@${gcc_vnew} -mpi ^python@${python_version}%gcc@${gcc_
|
|||
spack install py-pandas%gcc@${gcc_vnew} ^python@${python_version}%gcc@${gcc_vnew}
|
||||
spack install py-lxml%gcc@${gcc_vnew}
|
||||
spack install py-matplotlib%gcc@${gcc_vnew} ^python@${python_version}%gcc@${gcc_vnew}
|
||||
spack activate py-numpy%gcc@${gcc_vnew}
|
||||
#spack activate py-numpy%gcc@${gcc_vnew}
|
||||
spack activate py-scipy%gcc@${gcc_vnew}
|
||||
spack activate py-h5py%gcc@${gcc_vnew}
|
||||
spack activate py-pandas%gcc@${gcc_vnew}
|
||||
|
|
@ -341,7 +341,7 @@ echo --- Old python modules
|
|||
spack load gcc@${gcc_vold}
|
||||
spack load python@${python_version}%gcc@${gcc_vold}
|
||||
spack install py-numpy%gcc@${gcc_vold} ^python@${python_version}%gcc@${gcc_vold} # Will pull in OpenBLAS
|
||||
#SKIP#BADspack install py-scipy%gcc@${gcc_vold} ^python@${python_version}%gcc@${gcc_vold} # Will pull in py-pybind11 and cmake which won't bootstrap 20201223
|
||||
#spack install py-scipy%gcc@${gcc_vold} ^python@${python_version}%gcc@${gcc_vold} # Will pull in py-pybind11 and cmake which won't bootstrap 20201223
|
||||
#SKIPspack install py-setuptools%gcc@${gcc_vold} ^python@${python_version}%gcc@${gcc_vold}
|
||||
#SKIP#BAD gives dupe python spack install py-mpi4py%gcc@${gcc_vold} ^python@${python_version}%gcc@${gcc_vold} ^openmpi@${ompi_vold}%gcc@${gcc_vold} ^libxml2@${libxml2_v}%gcc@${gcc_vold}
|
||||
#SKIPspack install py-mpi4py%gcc@${gcc_vold} ^openmpi@${ompi_vold}%gcc@${gcc_vold} ^py-setuptools%gcc@${gcc_vold} ^python@${python_version}%gcc@${gcc_vold}
|
||||
|
|
|
|||
|
|
@ -15,6 +15,9 @@ else
|
|||
exit 1
|
||||
fi
|
||||
|
||||
spack uninstall -y gcc@master
|
||||
spack install gcc@master
|
||||
|
||||
spack uninstall -y llvm@main
|
||||
spack install llvm@main +cuda cuda_arch=70 ^python@${python_version}%gcc@${gcc_vnew}
|
||||
|
||||
|
|
|
|||
|
|
@ -23,7 +23,7 @@ hdf5_vold=1.8.19 # Released 2017-06-16
|
|||
|
||||
# CMake
|
||||
# Dates at https://cmake.org/files/
|
||||
cmake_vnew=3.19.4 # Released 20210-01-28
|
||||
cmake_vnew=3.19.5 # Released 2021-02-15
|
||||
cmake_vold=3.13.2 # Released 2018-12-13
|
||||
|
||||
# OpenMPI
|
||||
|
|
|
|||
|
|
@ -23,14 +23,18 @@ esac
|
|||
|
||||
|
||||
if [[ $localonly == "yes" ]]; then
|
||||
echo --- Local CMake/Make/CTest only. No cdash drop.
|
||||
echo --- Local CMake/Make/CTest only. No cdash drop.
|
||||
fi
|
||||
|
||||
if [ -e `dirname "$0"`/ornl_update.sh ]; then
|
||||
echo --- Updates
|
||||
source `dirname "$0"`/ornl_update.sh
|
||||
if [[ $jobtype == "weekly" ]]; then
|
||||
if [ -e `dirname "$0"`/ornl_update.sh ]; then
|
||||
echo --- Running compiler updates
|
||||
source `dirname "$0"`/ornl_update.sh
|
||||
fi
|
||||
fi
|
||||
|
||||
|
||||
|
||||
if [ -e `dirname "$0"`/ornl_versions.sh ]; then
|
||||
source `dirname "$0"`/ornl_versions.sh
|
||||
else
|
||||
|
|
@ -62,16 +66,16 @@ echo --- Host is $ourhostname
|
|||
case "$ourhostname" in
|
||||
sulfur )
|
||||
if [[ $jobtype == "nightly" ]]; then
|
||||
buildsys="build_gccnew build_intel2020_nompi build_intel2020 build_intel2020_complex build_intel2020_mixed build_intel2020_complex_mixed build_gccnew_nompi_mkl build_gccold_nompi_mkl build_clangnew_nompi_mkl build_gccnew_nompi build_clangnew_nompi build_gccnew_mkl build_gccnew_mkl_complex build_clangnew_mkl build_clangnew_mkl_complex build_clangnew_mkl_mixed build_gcclegacycuda build_gcclegacycuda_complex build_gcclegacycuda_full build_pgi2020_nompi build_clangdev_nompi_mkl"
|
||||
buildsys="build_gccnew build_intel2020_nompi build_intel2020 build_intel2020_complex build_intel2020_mixed build_intel2020_complex_mixed build_gccnew_nompi_mkl build_gccold_nompi_mkl build_clangnew_nompi_mkl build_gccnew_nompi build_clangnew_nompi build_gccnew_mkl build_gccnew_mkl_complex build_gccdev_mkl build_gccdev_mkl_complex build_clangnew_mkl build_clangnew_mkl_complex build_clangnew_mkl_mixed build_gcclegacycuda build_gcclegacycuda_complex build_gcclegacycuda_full build_pgi2020_nompi build_clangdev_nompi_mkl build_clangdev_nompi_mkl_complex build_clangdev_offloadcuda_nompi_mkl build_clangdev_offloadcuda_nompi_mkl_complex build_gccnew_debug_mkl build_gccnew_debug_complex_mkl"
|
||||
else
|
||||
buildsys="build_gccnew_mkl_nompi build_clangnew_mkl_nompi build_intel2020_nompi build_intel2020 build_intel2020_complex build_intel2020_mixed build_intel2020_complex_mixed build_gcclegacycuda build_gcclegacycuda_complex build_pgi2020_nompi"
|
||||
fi
|
||||
;;
|
||||
nitrogen )
|
||||
if [[ $jobtype == "nightly" ]]; then
|
||||
buildsys="build_gccnew build_pgi2020_nompi build_clangdev_nompi build_clangdev_offloadcuda_nompi build_gccnew_nompi build_gccnew_nompi_complex build_clangnew build_clangnew_complex build_clangnew_mixed build_clangnew_complex_mixed build_aompnew_nompi build_aompnew build_aompnew_nompi_mixed build_aompnew_mixed build_aompnew_nompi_complex_mixed build_aompnew_complex_mixed build_aompnew_nompi_complex build_aompnew_complex build_gcclegacycuda build_gcclegacycuda_full build_gcclegacycuda_complex build_gccnew_complex"
|
||||
buildsys="build_gccnew build_pgi2020_nompi build_clangdev_nompi build_clangdev_offloadcuda_nompi build_gccnew_nompi build_gccnew_nompi_complex build_clangnew build_clangnew_complex build_clangnew_mixed build_clangnew_complex_mixed build_clangdev_offloadcuda_nompi_complex build_clangdev_offloadcuda_nompi_mixed build_clangdev_offloadcuda_nompi_complex_mixed build_aompnew_nompi build_aompnew build_aompnew_nompi_mixed build_aompnew_mixed build_aompnew_nompi_complex_mixed build_aompnew_complex_mixed build_aompnew_nompi_complex build_aompnew_complex build_gcclegacycuda build_gcclegacycuda_full build_gcclegacycuda_complex build_gccnew_complex build_gccdev build_gccdev_complex"
|
||||
else
|
||||
buildsys="build_gccnew build_pgi2020_nompi build_aompnew_mixed build_gcclegacycuda build_gcclegacycuda_complex build_gccnew_complex build_clangnew build_clangdev_offloadcuda_nompi"
|
||||
buildsys="build_gccnew build_pgi2020_nompi build_aompnew_mixed build_gcclegacycuda build_gcclegacycuda_complex build_gccnew_complex build_clangnew build_clangdev_offloadcuda_nompi build_clangdev_offloadcuda_nompi_complex"
|
||||
fi
|
||||
;;
|
||||
* )
|
||||
|
|
@ -114,6 +118,9 @@ export OMP_NUM_THREADS=16
|
|||
#export FI_PROVIDER=sockets
|
||||
export I_MPI_FABRICS=shm
|
||||
|
||||
# LLVM Offload bug workaround 2021-03-02
|
||||
export LIBOMP_USE_HIDDEN_HELPER_TASK=OFF
|
||||
|
||||
module() { eval `/usr/bin/modulecmd bash $*`; }
|
||||
|
||||
export SPACK_ROOT=$HOME/apps/spack
|
||||
|
|
@ -160,7 +167,7 @@ echo --- PYTHONPATH=$PYTHONPATH
|
|||
# Future improvement: use spack version or build for more compiler variants
|
||||
#
|
||||
|
||||
export QE_VERSION=6.4.1
|
||||
export QE_VERSION=6.7.0
|
||||
sys=build_gccnew
|
||||
# QE version 6.x unpacks to qe-; Older versions 5.x uses espresso-
|
||||
export QE_PREFIX=qe-
|
||||
|
|
@ -261,7 +268,7 @@ mkdir build
|
|||
cd build
|
||||
cmake -DWITH_F12=1 -DWITH_RANGE_COULOMB=1 -DWITH_COULOMB_ERF=1 \
|
||||
-DCMAKE_INSTALL_PREFIX:PATH=$here -DCMAKE_INSTALL_LIBDIR:PATH=lib ..
|
||||
make
|
||||
make -j 48
|
||||
make install
|
||||
|
||||
cd ..
|
||||
|
|
@ -275,7 +282,7 @@ git checkout 4.3.4
|
|||
autoreconf -i
|
||||
./configure --prefix=$here --libdir=$herelib --enable-vxc --enable-fxc --enable-kxc \
|
||||
--enable-shared --disable-static --enable-shared --disable-fortran LIBS=-lm
|
||||
make
|
||||
make -j 48
|
||||
make install
|
||||
cd ..
|
||||
|
||||
|
|
@ -288,7 +295,7 @@ mkdir build
|
|||
cd build
|
||||
cmake -DCMAKE_BUILD_TYPE=RELEASE -DBUILD_SHARED_LIBS=1 -DXC_MAX_ORDER=3 -DXCFUN_ENABLE_TESTS=0 \
|
||||
-DCMAKE_INSTALL_PREFIX:PATH=$here -DCMAKE_INSTALL_LIBDIR:PATH=lib ..
|
||||
make
|
||||
make -j 48
|
||||
make install
|
||||
cd ..
|
||||
cd ..
|
||||
|
|
@ -301,7 +308,7 @@ cd pyscf/lib
|
|||
mkdir build
|
||||
cd build
|
||||
cmake -DBUILD_LIBCINT=0 -DBUILD_LIBXC=0 -DBUILD_XCFUN=0 -DCMAKE_INSTALL_PREFIX:PATH=$here ..
|
||||
make
|
||||
make -j 48
|
||||
echo --- PySCF build done
|
||||
export PYTHONPATH=$topdir:$PYTHONPATH
|
||||
export LD_LIBRARY_PATH=$herelib:$LD_LIBRARY_PATH
|
||||
|
|
@ -341,6 +348,9 @@ cd $sys
|
|||
if [[ $sys == *"gccnew"* ]]; then
|
||||
ourenv=gccnewbuild
|
||||
fi
|
||||
if [[ $sys == *"gccdev"* ]]; then
|
||||
ourenv=gccdevbuild
|
||||
fi
|
||||
if [[ $sys == *"gccold"* ]]; then
|
||||
ourenv=gccoldbuild
|
||||
fi
|
||||
|
|
@ -384,12 +394,17 @@ gccnewbuild) echo $ourenv
|
|||
spack load --first boost@$boost_vnew%gcc@$gcc_vnew
|
||||
spack load hdf5@$hdf5_vnew%gcc@$gcc_vnew
|
||||
spack load --first cmake@$cmake_vnew%gcc@$gcc_vnew
|
||||
spack load --first libxml2@$libxml2_v%gcc@$gcc_vnew
|
||||
spack load --first fftw@$fftw_vnew%gcc@$gcc_vnew
|
||||
if [[ $sys != *"nompi"* ]]; then
|
||||
spack load openmpi@$ompi_vnew%gcc@$gcc_vnew
|
||||
spack load py-mpi4py%gcc@$gcc_vnew
|
||||
fi
|
||||
spack load --first libxml2@$libxml2_v%gcc@$gcc_vnew
|
||||
spack load --first fftw@$fftw_vnew%gcc@$gcc_vnew
|
||||
spack load py-numpy%gcc@$gcc_vnew
|
||||
spack load py-scipy%gcc@$gcc_vnew
|
||||
spack load py-h5py%gcc@$gcc_vnew
|
||||
spack load py-lxml%gcc@$gcc_vnew
|
||||
spack load py-pandas%gcc@$gcc_vnew
|
||||
# if [ "$ourplatform" == "AMD" ]; then
|
||||
# spack load amdblis
|
||||
# spack load netlib-lapack
|
||||
|
|
@ -412,6 +427,45 @@ gccnewbuild) echo $ourenv
|
|||
# For debugging module availability etc. can check if afmctools are working here
|
||||
#${test_dir}/qmcpack/utils/afqmctools/bin/pyscf_to_afqmc.py
|
||||
;;
|
||||
gccdevbuild) echo $ourenv
|
||||
spack load gcc@master
|
||||
spack load python%gcc@$gcc_vnew
|
||||
spack load --first boost@$boost_vnew%gcc@$gcc_vnew
|
||||
spack load hdf5@$hdf5_vnew%gcc@$gcc_vnew
|
||||
spack load --first cmake@$cmake_vnew%gcc@$gcc_vnew
|
||||
spack load --first libxml2@$libxml2_v%gcc@$gcc_vnew
|
||||
spack load --first fftw@$fftw_vnew%gcc@$gcc_vnew
|
||||
if [[ $sys != *"nompi"* ]]; then
|
||||
spack load openmpi@$ompi_vnew%gcc@$gcc_vnew
|
||||
spack load py-mpi4py%gcc@$gcc_vnew
|
||||
fi
|
||||
spack load py-numpy%gcc@$gcc_vnew
|
||||
spack load py-scipy%gcc@$gcc_vnew
|
||||
spack load py-h5py%gcc@$gcc_vnew
|
||||
spack load py-lxml%gcc@$gcc_vnew
|
||||
spack load py-pandas%gcc@$gcc_vnew
|
||||
# if [ "$ourplatform" == "AMD" ]; then
|
||||
# spack load amdblis
|
||||
# spack load netlib-lapack
|
||||
# else
|
||||
# spack load blis
|
||||
# spack load netlib-lapack
|
||||
# fi
|
||||
# spack load openblas%gcc@${gcc_vnew} threads=openmp
|
||||
spack load openblas threads=openmp
|
||||
|
||||
# # Make PySCF available
|
||||
# export PYSCF_BIN=$PYSCF_HOME
|
||||
# export PYTHONPATH=${test_dir}/build_gccnew_pyscf/pyscf:$PYTHONPATH
|
||||
# export PYTHONPATH=${test_dir}/qmcpack/utils/afqmctools/:$PYTHONPATH
|
||||
# export PYTHONPATH=${test_dir}/qmcpack/src/QMCTools/:$PYTHONPATH
|
||||
# export LD_LIBRARY_PATH=${test_dir}/build_gccnew_pyscf/pyscf/opt/lib:$LD_LIBRARY_PATH
|
||||
# echo PYSCF_BIN=$PYSCF_HOME
|
||||
# echo PYTHONPATH=$PYTHONPATH
|
||||
# echo LD_LIBRARY_PATH=$LD_LIBRARY_PATH
|
||||
# # For debugging module availability etc. can check if afmctools are working here
|
||||
# #${test_dir}/qmcpack/utils/afqmctools/bin/pyscf_to_afqmc.py
|
||||
;;
|
||||
gccoldbuild) echo $ourenv
|
||||
spack load gcc@$gcc_vold
|
||||
spack load python%gcc@$gcc_vold
|
||||
|
|
@ -539,7 +593,11 @@ module list
|
|||
# Construct test name and configure flags
|
||||
# Compiler and major version, MPI or not
|
||||
if [[ $sys == *"gcc"* ]]; then
|
||||
compilerversion=`gcc --version|grep ^gcc|sed 's/^.* //g'|sed 's/\..*//g'`
|
||||
if [[ $sys == *"gccdev"* ]]; then
|
||||
compilerversion=Dev
|
||||
else
|
||||
compilerversion=`gcc --version|grep ^gcc|sed 's/^.* //g'|sed 's/\..*//g'`
|
||||
fi
|
||||
if [[ $sys == *"nompi"* ]]; then
|
||||
QMCPACK_TEST_SUBMIT_NAME=GCC${compilerversion}-NoMPI
|
||||
CTCFG="-DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DQMC_MPI=0"
|
||||
|
|
@ -557,16 +615,16 @@ fi
|
|||
|
||||
fi
|
||||
# On sulfur with gcc builds, workaround presumed AVX512 bug
|
||||
case "$ourhostname" in
|
||||
sulfur )
|
||||
echo "Using GCC broadwell architecture override on $ourhostname"
|
||||
CTXCFG="-DCMAKE_CXX_FLAGS='-march=broadwell -O3 -DNDEBUG -fomit-frame-pointer -ffast-math';-DCMAKE_C_FLAGS='-march=broadwell -O3 -DNDEBUG -fomit-frame-pointer -ffast-math'"
|
||||
;;
|
||||
*)
|
||||
#case "$ourhostname" in
|
||||
# sulfur )
|
||||
# echo "Using GCC broadwell architecture override on $ourhostname"
|
||||
# CTXCFG="-DCMAKE_CXX_FLAGS='-march=broadwell -O3 -DNDEBUG -fomit-frame-pointer -ffast-math';-DCMAKE_C_FLAGS='-march=broadwell -O3 -DNDEBUG -fomit-frame-pointer -ffast-math'"
|
||||
# ;;
|
||||
# *)
|
||||
echo "No GCC workaround used on this host"
|
||||
CTXCFG=""
|
||||
;;
|
||||
esac
|
||||
# ;;
|
||||
#esac
|
||||
echo $CTXCFG
|
||||
fi
|
||||
|
||||
|
|
@ -705,6 +763,16 @@ QMCPACK_TEST_SUBMIT_NAME=${QMCPACK_TEST_SUBMIT_NAME}-Full
|
|||
CTCFG="$CTCFG -DQMC_MIXED_PRECISION=0"
|
||||
fi
|
||||
|
||||
# SoA/AoS build (label aos only)
|
||||
if [[ $sys == *"aos"* ]]; then
|
||||
QMCPACK_TEST_SUBMIT_NAME=${QMCPACK_TEST_SUBMIT_NAME}-AoS
|
||||
CTCFG="$CTCFG -DENABLE_SOA=0"
|
||||
echo "*** ERROR: AoS Builds are deprecated as of 2020-05-19"
|
||||
exit 1
|
||||
else
|
||||
CTCFG="$CTCFG -DENABLE_SOA=1"
|
||||
fi
|
||||
|
||||
# Boilerplate for all tests
|
||||
CTCFG="$CTCFG -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1"
|
||||
|
||||
|
|
@ -721,7 +789,7 @@ fi
|
|||
|
||||
# Adjust which tests are run to control overall runtime
|
||||
case "$sys" in
|
||||
*intel2020*|*gccnew*|*clangnew*|*pgi*|*gcccuda|*aompnew_nompi_mixed) echo "Running full ("less limited") test set for $sys"
|
||||
*intel2020*|*gccnew*|*clangnew*|*clangdev*|*pgi*|*gcccuda|*aompnew_nompi_mixed) echo "Running full ("less limited") test set for $sys"
|
||||
THETESTS=$LESSLIMITEDTESTS
|
||||
;;
|
||||
*) echo "Running limited test set for $sys"
|
||||
|
|
@ -731,7 +799,15 @@ esac
|
|||
#THETESTS=$LIMITEDTESTS # for DEBUG. Remove for production.
|
||||
echo $THETESTS
|
||||
|
||||
export QMCPACK_TEST_SUBMIT_NAME=${QMCPACK_TEST_SUBMIT_NAME}-Release
|
||||
if [[ $sys == *"debug"* ]]; then
|
||||
export QMCPACK_TEST_SUBMIT_NAME=${QMCPACK_TEST_SUBMIT_NAME}-Debug
|
||||
CTCFG="-DCMAKE_BUILD_TYPE=Debug $CTCFG"
|
||||
ctestscriptarg=debug
|
||||
else
|
||||
export QMCPACK_TEST_SUBMIT_NAME=${QMCPACK_TEST_SUBMIT_NAME}-Release
|
||||
ctestscriptarg=release
|
||||
fi
|
||||
|
||||
echo $QMCPACK_TEST_SUBMIT_NAME
|
||||
echo $CTCFG
|
||||
if [[ $localonly == "yes" ]]; then
|
||||
|
|
@ -754,14 +830,14 @@ esac
|
|||
echo --- END ctest `date`
|
||||
else
|
||||
echo --- START ctest `date`
|
||||
echo ctest ${CTCFG} ${GLOBALTCFG} "$CTXCFG" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release ${THETESTS}
|
||||
echo ctest ${CTCFG} ${GLOBALTCFG} "$CTXCFG" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,$ctestscriptarg ${THETESTS}
|
||||
#Workaround CUDA concurrency problems
|
||||
case "$sys" in
|
||||
*cuda*)
|
||||
ctest ${CTCFG} ${GLOBALTCFG} "$CTXCFG" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release ${THETESTS} -DN_CONCURRENT_TESTS=1
|
||||
ctest ${CTCFG} ${GLOBALTCFG} "$CTXCFG" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,$ctestscriptarg ${THETESTS} -DN_CONCURRENT_TESTS=1
|
||||
;;
|
||||
*)
|
||||
ctest -j 48 ${CTCFG} ${GLOBALTCFG} "$CTXCFG" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release ${THETESTS}
|
||||
ctest -j 48 ${CTCFG} ${GLOBALTCFG} "$CTXCFG" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,$ctestscriptarg ${THETESTS}
|
||||
;;
|
||||
esac
|
||||
echo --- END ctest `date`
|
||||
|
|
|
|||
Loading…
Reference in New Issue