Sorry, "pw2blip.f90", not "pw2blyp.f90" ! On Thu, Sep 29, 2016 at 7:46 AM, Paolo Giannozzi <[email protected]> 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 <[email protected]> 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 >> [email protected] >> 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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