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  • ELPA installation guide

ELPA installation guide · Changes

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Create ELPA installation guide authored Dec 09, 2020 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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ELPA-installation-guide.md 0 → 100644
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Below we provide examples of compilation process in on selected systems
# Installation on [Summit](https://www.olcf.ornl.gov/summit/)
## Notes by Victor Wen-zhe Yu:
* [Installation on Summit](https://git.elsi-interchange.org/elsi-devel/elsi-interface/-/wikis/install-elpa)
* [Fortran example](https://github.com/vyu16/elpa_gpu_test)
* [C example](https://github.com/vyu16/elpa_c_test)
## Installation instructions
```bash
module load gcc/7.4.0
module load m4
module load libtool
module load autoconf
module load automake
module load cuda
module load essl
module load netlib-lapack
module load netlib-scalapack
module load python/3.7.0
# go to ELPA distribution directory
mkdir build && cd build
../configure FC=mpif90 CC=mpicc FCFLAGS="-O2 -mcpu=power9" CFLAGS="-O2 -mcpu=power9" CPP="cpp -E" LDFLAGS="-L${OLCF_NETLIB_SCALAPACK_ROOT}/lib -lscalapack -L${OLCF_ESSL_ROOT}/lib64 -lessl -L${OLCF_NETLIB_LAPACK_ROOT}/lib64 -llapack" --enable-gpu --with-cuda-path=${OLCF_CUDA_ROOT} --with-GPU-compute-capability=sm_70 --disable-sse-assembly --disable-sse --disable-avx --disable-avx2 --disable-avx512 --enable-c-tests=no --prefix="/ccs/home/gabrielw/proj-shared/shareelpa"
make
make install
```
# Installation on [Piz Daint](https://www.cscs.ch/computers/piz-daint/)
```bash
module load daint-gpu
module swap PrgEnv-cray PrgEnv-gnu
module load cudatoolkit
module load craype-accel-nvidia60
# go to ELPA distribution directory
mkdir build && cd build
../configure --prefix="/project/pr91/share" --disable-avx512 --disable-openmp --enable-static --enable-gpu --with-cuda-path=${CRAY_CUDATOOLKIT_DIR} --with-GPU-compute-capability=sm_60 --enable-c-tests=no
make
make install
```
# Installation on [Cygnus](https://www.ccs.tsukuba.ac.jp/eng/supercomputers/)
```bash
module load intel/19.0.5
module load mkl/19.0.5
module load openmpi/3.1.6/intel19.0.5-cuda10.2
module load cuda/10.2
# go to ELPA distribution directory
mkdir build && cd build
../configure --prefix="/work/TDSLDA20/share/elpa" --enable-openmp --enable-static CC=mpicc FC=mpifort CPP=cpp FCPP=cpp LIBS="-lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl -DMKL_ILP64 -mkl=cluster" FCFLAGS="-DMKL_ILP64 -mkl=cluster -qopenmp -O3 -xAVX2" CFLAGS="-DMKL_ILP64 -mkl=cluster -qopenmp -O3 -xAVX2" --enable-gpu --with-cuda-path=${CUDA_PATH} --with-GPU-compute-capability=sm_60
make
make install
```
# Installation on [Tsubame](https://www.gsic.titech.ac.jp/en/tsubame)
```bash
module load cuda/10.2.89
module load intel/19.1.0.166
module load intel-mpi/19.6.166
# go to ELPA distribution directory
mkdir && cd
git clone https://gitlab.mpcdf.mpg.de/elpa/elpa && ./autogen.sh && cd ..
mkdir build && cd build
../configure --prefix="/gs/hs1/hp190063/share/elpa" --disable-openmp --enable-static CC=mpiicc FC=mpiifort LIBS="-lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl -DMKL_ILP64 -mkl=cluster" FCFLAGS="-DMKL_ILP64 -mkl=cluster -O3 -xAVX2" CFLAGS="-DMKL_ILP64 -mkl=cluster -O3 -xAVX2" --enable-gpu --with-cuda-path=${CUDA_PATH} --with-GPU-compute-capability=sm_60
make
make install
```
\ No newline at end of file
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  • API version
  • Automatic interpolations
  • Auxiliary tools
  • Browsing the code
  • Broyden algorithm
  • C and CUDA
  • Campaign of calculations
  • Checking correctness of settings
  • Chemical potentials control
  • Code & Results quality
  • Common failures of static codes
  • Common failures of time dependent codes
  • Computation domain
  • Configuring GPU machine
  • Constraining densities and potentials
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