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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130612/70c0d08a/attachment.html