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  • ELPA installation guide

ELPA installation guide · Changes

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Update ELPA installation guide authored Aug 24, 2021 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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ELPA-installation-guide.md
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......@@ -12,9 +12,7 @@ bsub -Is -W 0:15 -nnodes 1 -P nph139 $SHELL
```
Next execute:
```bash
module load gcc/7.4.0
module load m4
module load libtool
module load gcc/9.1.0
module load autoconf
module load automake
module load cuda
......@@ -28,6 +26,9 @@ git clone https://gitlab.mpcdf.mpg.de/elpa/elpa.git
# go to ELPA distribution directory
cd elpa
./autogen.sh
# if autogen.sh fails rerun
# libtoolize, aclocal, autoheader
mkdir build && cd build
../configure FC=mpif90 CC=mpicc FCFLAGS="-O2 -mcpu=power9 -ffree-line-length-none" CFLAGS="-O2 -mcpu=power9" CPP="cpp -E" LDFLAGS="-L${OLCF_NETLIB_SCALAPACK_ROOT}/lib -lscalapack -L${OLCF_ESSL_ROOT}/lib64 -lessl -L${OLCF_NETLIB_LAPACK_ROOT}/lib64 -llapack" --disable-openmp --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/share/elpa"
......
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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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