7.2.2 scalapack error  [SOLVED]

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defoe2000
Posts: 2
Joined: Wed Aug 07, 2013 4:18 am

7.2.2 scalapack error

Post by defoe2000 » Wed Aug 07, 2013 4:27 am

Hi,
I compiled abinit 7.2.2 wich scalapck:

./configure --prefix=$HOME/abinit/abinit-7.2.2-scalapack --enable-64bit-flags --enable-mpi --enable-mpi-io=yes --with-mpi-incs="$MYINCLUDE" --with-mpi-level="1" --with-mpi-libs="$MYLIB " --with-fft-flavor="fftw3" --with-fft-incs="-I$HOME/fftw-3.3.3/general/include" --with-fft-libs="-L$HOME/fftw-3.3.3/ge
neral/lib -lfftw3 -L$HOME/fftw-3.3.3/single_precision/general/lib -lfftw3f " --with-linalg-flavor="mkl+scalapack" --with-linalg-libs="-L$HOME/lib -lscalapack-2.0.1-openmpi $MYLIB -llapack-3.2 -L/home/compiler/intel/mkl/8.1.1/lib/em64t -lmkl_lapack -lmkl_em64t -lguide -lpthread" --with-tardir="$HOME/abinit_plugin/tarball-7.2"

My compiler is ifort 11.1, everything is fine for compilation

But when I run it, I got the following error
FAKE BLABS_GRIDINIT
I found this line in bigdft-abi-1.0.4/src/modules/blacs_fake.f90
Does it mean bigdft-abi-1.0.4 do not support scalapack ?
or what can I do to remove this error ?
Thank you

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pouillon
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Joined: Wed Aug 19, 2009 10:08 am
Location: Spain
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Re: 7.2.2 scalapack error  [SOLVED]

Post by pouillon » Wed Aug 07, 2013 1:00 pm

Configure with the option --with-dft-flavor="libxc", or --with-dft-flavor="libxc+wannier90". This workaround should let you use Abinit with ScaLAPACK for now.
Yann Pouillon
Simune Atomistics
Donostia-San Sebastián, Spain

defoe2000
Posts: 2
Joined: Wed Aug 07, 2013 4:18 am

Re: 7.2.2 scalapack error

Post by defoe2000 » Thu Aug 08, 2013 5:10 am

Thank you. It works

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