[Pw_forum] pw2casino utility with IBM compilers

[Paolo Giannozzi]

The FFT routines in the ESSL library require a more complex initialization
that similar routines. Try first of all to figure out if it is one of the
two calls to "cfft3ds" in pw2blyp.f90 that causes the crash

Paolo

On Thu, Sep 29, 2016 at 6:06 AM, Kayahan Saritas <kayahan at mit.edu> wrote:

> Dear PWSCF users,
>
> I am trying to generate blip wavefunctions from PWSCF calculations using
> pw2casino utility. I perform my calculations in Cetus, ALCF supercomputer
> using IBM compilers.
>
> For a small system like diamond unitcell, everything works perfectly, but
> when I need to generate the blip wavefunctions for a larger system, then I
> receive the following error:
>
> " Energies determined by pw2casino tool
>  -------------------------------------
>  Kinetic energy    645.573764100583503  au  =   1291.14752820116701  Ry
>  Local energy      -1390.02514792081547  au  =   -2780.05029584163094  Ry
>  Non-Local energy  -100.417739159657387  au  =   -200.835478319314774  Ry
>  Ewald energy      -544.882170374093334  au  =   -1089.76434074818667  Ry
>  xc contribution   -131.815055561615992  au  =   -263.630111123231984  Ry
>  hartree energy    472.598815097257898  au  =   945.197630194515796  Ry
>  Smearing (-TS)    -0.154699882928479929E-01  au  =
> -0.309399765856959857E-01  Ry
>  Total energy      -1066.08405151198485  au  =   -2132.16810302396971  Ry
>
> Writing file pwscf.bwfn.data.b1 for program CASINO.
>
> Blip grid: 30x56x144
>
> DCFT : 2538-2014
> The routine must be initialized with the present value of (ARG NO. 8).
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference.
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
> DCFT : 2538-2605
> Message summary:      2014     - 1
>
> DCFT : 2538-2605
> Message summary:      2099     - 1
>
> DCFT : 2538-2605
> Message summary:      2610     - 6 "
>
> This error is printed out after pw2casino utility calculates the energies
> and starts writing the wavefunction. I tried multiple cases in terms of
> number of nodes and MPI threads, but result have been the same. The same
> input file works perfectly on a local cluster with intel compilers. I have
> also attached the make.sys file that I used to compile espresso on this
> machine. Please let me know if you need any further information. Looking
> forward to hear any suggestions.
>
> Thanks,
> Kayahan
>
> PhD Student
> Materials Science and Engineering
> MIT
>
>
>
>
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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