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  • ELPA installation guide

ELPA installation guide · Changes

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Update ELPA installation guide authored Mar 18, 2021 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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ELPA-installation-guide.md
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......@@ -31,16 +31,24 @@ make install
# Installation on [Piz Daint](https://www.cscs.ch/computers/piz-daint/)
```bash
# Clone latest version
git clone https://gitlab.mpcdf.mpg.de/elpa/elpa.git
# Load modules
module load daint-gpu
module swap PrgEnv-cray PrgEnv-gnu
module load cudatoolkit
module swap PrgEnv-cray PrgEnv-gnu/6.0.9
module swap gcc gcc/9.3.0
module load cudatoolkit/11.0.2_3.33-7.0.2.1_3.1__g1ba0366
module load craype-accel-nvidia60
module list
./autogen.sh
# 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=${CRAY_CUDATOOLKIT_DIR} --with-GPU-compute-capability=sm_60 --enable-c-tests=no
../configure --prefix="/project/pr91/share" FC=ftn CC=cc FCFLAGS="-O2 -ffree-line-length-none" CFLAGS="-O2" -disable-avx512 --disable-openmp --enable-static --enable-gpu --with-cuda-path=${CRAY_CUDATOOLKIT_DIR} --with-GPU-compute-capability=sm_60 --enable-c-tests=no
make
......
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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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