[Pw_forum] pw2casino utility with IBM compilers

[Kayahan Saritas]

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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