ABINIT Discussion Forums

Posted: **Thu Nov 05, 2020 4:46 am**

Hi there,

has anybody managed to build Abinit (v>8) using CCE and Cray libsci? Perhaps even GNU + Cray libsci?

Is this possible via custom linalg settings on ./configure?

I'm just a little stumped as the only high performance math libraries on a machine i'm working on are Cray libsci!

Best,

Posted: **Fri Nov 06, 2020 3:20 pm**

Hi,

I don't have access to a Cray

it seems that the lib contains blas/lapack, blacs/scalapack and fftw.

maybe I can help you...

usable with abinit 9.x

we need to build this part of the configuration ( I guess the library is called libsci

) :

Code: Select all

# BLAS/LAPACK
with_linalg_flavor="custom"
LINALG_CPPFLAGS="-I${ROOT_OF_LIBSCI}/include"
LINALG_FCFLAGS="-I${ROOT_OF_LIBSCI}/include"
LINAGL_LIBS="-L${ROOT_OF_LIBSCI}/lib/ -lsci"

# FFTW
with_fft_flavor="fftw3"
FFTW3_CPPFLAGS="-I${ROOT_OF_LIBSCI}/include"
FFTW3_FCFLAGS="-I${ROOT_OF_LIBSCI}/include"
FFTW3_LIBS="-L${ROOT_OF_LIBSCI}/lib -lsci"

we need the value of "ROOT_OF_LIBSCI" and the name(s) of lib(s)

have you a module to load the libsci ?

Code: Select all

module load cray-libsci

if yes, load the module and try to find the environment variable with path of libsci.

jmb

ABINIT Discussion Forums

CCE + Cray Libsci build

CCE + Cray Libsci build

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