Octopus TDDFT code installation on the XC40 Cray supercomputer

Image credit: Octopus website

Load Modules in the PrgEnv-gnu:

I managed to install octopus in gnu programming environment with the following settings:

Modules loaded in the PrgEnv-gnu

  • modules/
  • nodestat/2.2-1.0502.60539.1.31.ari
  • sdb/1.1-1.0502.63652.4.25.ari
  • alps/5.2.4-2.0502.9822.32.1.ari
  • lustre-cray_ari_s/2.5_3.0.101_0.46.1_1.0502.8871.20.1-1.0502.21538.30.1
  • udreg/2.3.2-1.0502.10518.2.17.ari
  • ugni/6.0-1.0502.10863.8.29.ari
  • gni-headers/4.0-1.0502.10859.7.8.ari
  • dmapp/7.0.1-1.0502.11080.8.76.ari
  • xpmem/0.1-2.0502.64982.5.3.ari
  • hss-llm/7.2.0
  • Base-opts/1.0.2-1.0502.60680.2.4.ari
  • gcc/6.1.0
  • craype/2.5.7
  • nodehealth/5.1-1.0502.65826.9.1.ari
  • cray-libsci/16.09.1
  • pmi/5.0.10-1.0000.11050.0.0.ari
  • atp/2.0.2
  • PrgEnv-gnu/5.2.82
  • pbs/12.2.404.152084
  • cray-parallel-netcdf/1.7.0
  • cray-netcdf-hdf5parallel/4.4.1
  • cray-hdf5-parallel/1.8.16
  • fftw/
  • craype-network-aries
  • craype-haswell
  • cce/8.5.3
  • cray-shmem/7.4.3
  • cray-mpich/7.4.3

The LD LIBRARY PATH had following things in the path:

/opt/gcc/6.1.0/snos/lib64:/opt/cray/nodehealth/5.1-1.0502.65826.9.1.ari/lib64 /opt/cray/fftw/

the configure script looks like:

setenv LIBS_BLAS /opt/cray/libsci/16.09.1/GNU/5.1/x86_64/lib/libsci_gnu_mpi_mp.a
setenv LIBS_LAPACK /opt/cray/libsci/16.09.1/GNU/5.1/x86_64/lib/libsci_gnu_mpi_mp.a
setenv LIBS_FFT /opt/cray/fftw/

./configure  --prefix=/mnt/lustre/mrc2/mrcravi/devel-basedir-test  \
--with-libxc-prefix=/mnt/lustre/mrc2/mrcravi/devel-basedir  \
--with-libxc-include=/mnt/lustre/mrc2/mrcravi/devel-basedir/include \
--with-gsl-prefix=/mnt/lustre/mrc2/mrcravi/devel-basedir \
--with-fftw-prefix=/opt/cray/fftw/ \
--enable-openmp --enable-mpi --host=cray

make -j 24
make install

The above script is for minimum working example. I managed to couple etsf, netcdf, hdf5 etc to octopus.

Ravindra Shinde
Ravindra Shinde
Research Scientist

I am a theoretical and computational condensed matter physicist and quantum chemist. I am currently working as a researcher at the University of Twente, the Netherlands. I am also the founder of The Science Dev.