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

[Stefano de Gironcoli]

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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