[Pw_forum] Problem with turbo_spectrum

[Marci]

Hi Mike,

I think you used a wrong keyword in your input file. Try rerunning
with "extrapolation" instead of "terminator".

See also this thread:
http://qe-forge.org/pipermail/pw_forum/2012-November/100375.html. The
input file check is implemented in the SVN version:
http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F&view=rev&revision=9672.

HTH,
Marton Voros

--
Department of Physics
UC Davis

On Wed, Jun 12, 2013 at 3:28 PM, Michael Foster <foster362 at gmail.com> wrote:
> Hi,
>
> I'm trying to calculate the absorption spectrum of C60 using
> turbo_spectrum.x. I have followed the step-by-step example for doing this
> calcaltion in the "turboTDDFT – a code for the simulation of molecular
> spectra using the Liouville-Lanczos approach to time-dependent
> density-functional perturbation theory" article; however, I get an error in
> the last part when running turbo_spectrum.x (see output below). The
> turbo_lanczos.x calculation is successful and creates the
> C60.beta_gamma_z.1, C60.beta_gamma_z.2
> , and C60.beta_gamma_z.3 files. Does anyone know what the problem is?
>
> Thanks in advance,
> Mike
>
>
> Some system info:
> espresso-5.0.2
> openmpi 1.4
> MKL 12.1
> intel-12.1
>
> INPUT:
> &lr_input
> prefix='C60'
> outdir='./'
> itermax=10000
> itermax0=1500
> terminator='osc'
> epsil=0.02
> end=4.0
> increment=0.001
> start=0.0
> ipol=4
> /
>
> ERROR:
>
> forrtl: severe (59): list-directed I/O syntax error, unit 158, file
> /gscratch1/mefoste/test/QE/Benzene/./tddfpt_tmp/C60.beta_gamma_z.1
> Image              PC                Routine            Line        Source
> turbo_spectrum.x   000000000050EAEA  Unknown               Unknown  Unknown
> turbo_spectrum.x   000000000050D5E6  Unknown               Unknown  Unknown
> turbo_spectrum.x   00000000004C0070  Unknown               Unknown  Unknown
> turbo_spectrum.x   000000000046520E  Unknown               Unknown  Unknown
> turbo_spectrum.x   000000000046474F  Unknown               Unknown  Unknown
> turbo_spectrum.x   000000000048A553  Unknown               Unknown  Unknown
> turbo_spectrum.x   0000000000488D57  Unknown               Unknown  Unknown
> turbo_spectrum.x   00000000004184C0  lr_calculate_spec         705
> tddfpt_calculate_spectrum.f90
> turbo_spectrum.x   0000000000413CEA  MAIN__                    206
> tddfpt_calculate_spectrum.f90
> turbo_spectrum.x   000000000041300C  Unknown               Unknown  Unknown
> libc.so.6          00002AAAAEB13CDD  Unknown               Unknown  Unknown
> turbo_spectrum.x   0000000000412F09  Unknown               Unknown  Unknown
> --------------------------------------------------------------------------
> mpiexec has exited due to process rank 0 with PID 21991 on
> node chama392 exiting without calling "finalize". This may
> have caused other processes in the application to be
> terminated by signals sent by mpiexec (as reported here).
> --------------------------------------------------------------------------
> forrtl: error (78): process killed (SIGTERM)
> Image              PC                Routine            Line        Source
> libpsm_infinipath  00002AAAB27FC234  Unknown               Unknown  Unknown
> mca_mtl_psm.so     00002AAAB2599D0D  Unknown               Unknown  Unknown
> libopen-pal.so.0   00002AAAADDCB637  Unknown               Unknown  Unknown
> libmpi.so.0        00002AAAAD8B80F6  Unknown               Unknown  Unknown
> mca_coll_tuned.so  00002AAAB44FC542  Unknown               Unknown  Unknown
> mca_coll_tuned.so  00002AAAB450600A  Unknown               Unknown  Unknown
> mca_coll_tuned.so  00002AAAB44FC8DF  Unknown               Unknown  Unknown
> libmpi.so.0        00002AAAAD8CF958  Unknown               Unknown  Unknown
> libmpi_f77.so.0    00002AAAAD66EC03  Unknown               Unknown  Unknown
> turbo_spectrum.x   000000000042CC01  mp_mp_mp_barrier_        1803  mp.f90
> turbo_spectrum.x   0000000000413213  MAIN__                    569
> tddfpt_calculate_spectrum.f90
> turbo_spectrum.x   000000000041300C  Unknown               Unknown  Unknown
> libc.so.6          00002AAAAEB13CDD  Unknown               Unknown  Unknown
> turbo_spectrum.x   0000000000412F09  Unknown               Unknown  Unknown
>
>
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