[Pw_forum] Running problem on HP-COMPAQ-APHA machine!

[Jose Luis Gordillo Ruiz]

  You can add the flag -fpe1 to the compile line. This will allow the
  process to continue even if there is a /0 ... then you can check if
  your results are ok.

  jlgr

> The warning about negative charge is not important.
> the program stops in potinit (initialization of the potential, called by
> init_run, called by pwscf)
> the reason is a division by zero....
> whether this is related to the system, the code, library used, the
> compiler is difficult to say without additional information.
>
> Could you try to locate better the error inside the routine ?
> Does this problem arise for all calculation or only in one ?
>
> Stefano de Gironcoli
>
>
> Adrain Zhou wrote:
>
> > Dear all,
> > I compiled pwscf on HP-COMPAQ-APHA successfully. But I met the problem
> > when running,
> > !. The pwscf stops here.
> > G cutoff = 647.4808 ( 40801 G-vectors) FFT grid: ( 54, 45, 36)
> > nbndx = 12 nbnd = 3 natomwfc = 9 npwx = 2584
> > nelec = 2.00 nkb = 8 ngl = 5595
> > warning: negative or imaginary core charge -0.000002 0.000000
> > Initial potential from superposition of free atoms
> > prun: /home/564/axd564/bin/pw.x (host sc64 process 0 pid 600317)
> > killed by signal 6
> > 2. There are some other error information:
> > forrtl: error (73): floating divide by zero
> > forrtl: error (73): floating divide by zero
> > 0: __FINI_00_remove_gp_range [0x3ff81a21488]
> > 1: __FINI_00_remove_gp_range [0x3ff81a2a200]
> > 2: __FINI_00_remove_gp_range [0x3ff800d9c30]
> > 0: __FINI_00_remove_gp_range [0x3ff81a21488]
> > 1: __FINI_00_remove_gp_range [0x3ff81a2a200]
> > 2: __FINI_00_remove_gp_range [0x3ff800d9c30]
> > 3: potinit_ 3: potinit_ [potinit.f90: 162, 0x12011b328]
> > [potinit.f90: 162, 0x12011b328]
> > 4: init_run_ 4: init_run_ [init_run.f90: 38, 0x1200c5028]
> > 5: pwscf_ [init_run.f90: 38, 0x1200c5028]
> > 5: pwscf_ [pwscf.f90: 88, 0x12002fae4]
> > 6: main [pwscf.f90: 88, 0x12002fae4]
> > 6: main [for_main.c: 203, 0x12022707c]
> > 7: __start [0x12002f728]
> > [for_main.c: 203, 0x12022707c]
> > 7: __start [0x12002f728]
> > prun: no core file for job 565813 in /local/core/rms/565813
> > Could anybody please tell me what is wrong with it? Many thanks!
> > Regards,
> > Adrain
> >
> >
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