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