[Pw_forum] Problem with turbo_spectrum

[foster362 at gmail.com]

Thanks Marton, that was the problem.

On Jun 12, 2013, at 5:45 PM, Marci <vormar at gmail.com> wrote:

> 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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> 
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