[Pw_forum] Problem with turbo_spectrum

[Michael Foster]

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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