Energy is NaN with CUFFT
Axel
akoh... at gmail.com
Sat Mar 14 18:20:55 UTC 2009
On Mar 14, 9:21 am, Ondrej Marsalek <ondrej.... at gmail.com> wrote:
> Hi,
>
> I have a problem with CUFFT. All seems fine except for a "small
> detail" - some energies in the output are NaN, zero, or infinity. The
> strange thing is that SCF seems to converge and reports sensible
> numbers in the "convergence" column. It looks like this:
>
> ----------------------------------- OT --------------------------------------
> 1 OT DIIS 0.15E+00 9.652 0.0017576776 NaN
> 2 OT DIIS 0.15E+00 12.499 0.0007020786 NaN
> 3 OT DIIS 0.15E+00 12.474 0.0003829465 NaN
> 4 OT DIIS 0.15E+00 12.426 0.0001190093 NaN
> 5 OT DIIS 0.15E+00 12.452 0.0000853514 NaN
> 6 OT DIIS 0.15E+00 12.439 0.0000527586 NaN
> 7 OT DIIS 0.15E+00 12.459 0.0000396126 NaN
> 8 OT DIIS 0.15E+00 12.452 0.0000282061 NaN
> 9 OT DIIS 0.15E+00 12.470 0.0000229232 NaN
> 10 OT DIIS 0.15E+00 12.483 0.0000185011 NaN
> 11 OT DIIS 0.15E+00 12.494 0.0000153723 NaN
> 12 OT DIIS 0.15E+00 12.462 0.0000133772 NaN
> 13 OT DIIS 0.15E+00 12.462 0.0000115968 NaN
> 14 OT DIIS 0.15E+00 12.515 0.0000104773 NaN
> 15 OT DIIS 0.15E+00 12.479 0.0000093015 NaN
>
> *** SCF run converged in 15 steps ***
>
> Total electronic density (r-space): 0.0000000000 256.0000000000
...and BTW. i would not call a total electronic density of 0.0 a
"sensible" number.
it looks as if the call to the fft in libcufft failed completely.
> Total core charge density (r-space): 255.9999999917 -0.0000000083
> Total charge density (r-space): 255.9999999917
> Total charge density (g-space): Infinity
both _total_ charge densities have to sum up to the total charge of
the system (=0.0 here).
cheers,
axel.
>
> Overlap energy of the core charge distribution: 0.00000059138020
> Self energy of the core charge distribution: -1419.10895989560481
> Core Hamiltonian energy: 84.83397930334846
> Hartree energy: NaN
> Exchange-correlation energy: 0.00000000000000
> Dispersion energy: -0.08192283398992
>
> Total energy: NaN
>
> outer SCF iter = 1 RMS gradient = 0.93E-05 energy = NaN
> outer SCF loop converged in 1 iterations or 15 steps
>
> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): NaN
>
> Is it apparent what the problem is or should I just send in a testcase?
>
> Best,
> Ondrej
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