[Pw_forum] pw2casino utility with IBM compilers

[Paolo Giannozzi]

Sorry, "pw2blip.f90", not "pw2blyp.f90" !

On Thu, Sep 29, 2016 at 7:46 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> 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
>
>


-- 
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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