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 >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
