ABINIT Discussion Forums

Dear All,

I want to perform a multi data set computation (calculation of dielectric constant), but the parallel version of abinit/6.0.3 fails. The input file works well in a serial computation.
The failure is a disruption of the computation when the wavefunction has to be re read from file for the second step of the computation. The last message in the *.out file is:

-inwffil : will read wavefunctions from disk file ZrTi_o_DS1_WFK

The input file is:
# ----------------------- Phonon calculation (incl. preparatory run nband 200 npkpt 2 paral_kgb 1 npband 8 npfft 1 bandpp 1 ndtset 3 # Ground state calculation
kptopt1
tolvrs1 1.0d-
iscf1 5
prtgeo1 8
istwfk1 1 1
# Response Function calculation : d/dk
istwfk2 1 1
rfelfd2 2
rfdir2 1 1 1
nqpt2 1
qpt2 0.0 0.0 0.0
# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>> abinit fails to read here
getwfk2 -1
kptopt2 2
iscf2 -
tolwfr2 1.0d-22
nstep2 25
# Response Function calculation : electric field perturbation and phonons
istwfk3 1 1
rfphon3 1
rfelfd3 3
rfdir3 1 1 1
nqpt3 1
qpt3 0.0 0.0 0.
getwfk3 -2
getddk3 -1
kptopt3 2
tolvrs3 1.0d-4
iscf3 5
prtwf3 0
rfatpol3 1 48
###########################################################
chkprim 0
nsym 1
# definition of geometry.....


Abinit 6.0.3 has been compiled with Intel compiler and configured as below:

> X86_64 (-O3):
> ../configure --prefix=/lrz/sys/applications/abinit/6.0.3/X86_64
> --bindir=/lrz/sys/applications/abinit/6.0.3/X86_64/bin
> --enable-64bit-flags --disable-bigdft --disable-etsf-io
> --disable-netcdf --disable-wannier90 --with-cc-optflags
> --with-fc-ld-optflags --enable-scalapack
> --with-scalapack-libs="-L/lrz/sys/libraries/scalapack/1.8 -lscalapack
> -L/lrz/sys/libraries/blacs/lib -lblacsF77init_mpich2_intel101
> -lblacs_mpich2_intel101 -lblacsF77init_mpich2_intel101 "
> --enable-optim=aggressive --disable-debug CC=mpicc FC=mpif90
> CXX=mpicxx

Any idea would be helpful

Regards

Alfred Kersch

Hello Alfred,

I see that you use scalapack... it's not yet officially supported...

have you running all tests of abinit distribution ?

regards

jmb