On Wed, 6 Feb 2008, Paul M. Grant wrote:
hi paul, PG> Have a look at below. I believe configure and make all ran smoothly. Am I PG> missing a lib? which "version" is this? the current cvs? it is unlikely due to a library. it looks like your compile of iotk has problems reading back what it wrote or may even have been miscompiled. for the latter case it would be nice to know OS/compiler/settings etc. the same part of the calculation works for me. see below. cheers, axel. PG> PG> pmpgrant at w2agz-hp6200 ~/O-sesame/examples/example05 PG> $ ./run_example PG> PG> /home/pmpgrant/O-sesame/examples/example05 : starting PG> PG> This example shows how to use pw.x and postprocessing codes to make a PG> contour plot in the [110] plane of the charge density for Si, and to PG> plot the band structure of Si. PG> PG> executables directory: /home/pmpgrant/O-sesame/bin PG> pseudo directory: /home/pmpgrant/O-sesame/pseudo PG> temporary directory: /home/pmpgrant/tmp PG> checking that needed directories and files exist... done PG> PG> running pw.x as: /home/pmpgrant/O-sesame/bin/pw.x PG> running pp.x as: /home/pmpgrant/O-sesame/bin/pp.x PG> running plotrho.x as: /home/pmpgrant/O-sesame/bin/plotrho.x PG> running bands.x as: /home/pmpgrant/O-sesame/bin/bands.x PG> running plotband.x as: /home/pmpgrant/O-sesame/bin/plotband.x PG> PG> cleaning /home/pmpgrant/tmp... done PG> running the scf calculation... done PG> running pp.x to do a 2-d plot of the charge PG> density...######################## here is what i compiled off the cvs as of now with intel-10.1 on an x86 pentium M laptop running fedora 8: /home/akohlmey/compile/pwscf-cvs/examples/example05 : starting This example shows how to use pw.x and postprocessing codes to make a contour plot in the [110] plane of the charge density for Si, and to plot the band structure of Si. executables directory: /home/akohlmey/compile/pwscf-cvs/bin pseudo directory: /home/akohlmey/compile/pwscf-cvs/pseudo temporary directory: /home/akohlmey/tmp checking that needed directories and files exist... done running pw.x as: /home/akohlmey/compile/pwscf-cvs/bin/pw.x running pp.x as: /home/akohlmey/compile/pwscf-cvs/bin/pp.x running plotrho.x as: /home/akohlmey/compile/pwscf-cvs/bin/plotrho.x running bands.x as: /home/akohlmey/compile/pwscf-cvs/bin/bands.x running plotband.x as: /home/akohlmey/compile/pwscf-cvs/bin/plotband.x cleaning /home/akohlmey/tmp... done running the scf calculation... done running pp.x to do a 2-d plot of the charge density... done running plotrho.x to generate rho.ps... done running the band-structure calculation for Si... done .... PG> ############################################################################ PG> #### PG> ################ PG> # FROM IOTK LIBRARY, VERSION 1.1.0development PG> # UNRECOVERABLE ERROR (ierr=1) PG> # ERROR IN: iotk_scan_end (iotk_scan.spp:211) PG> # CVS Revision: 1.6 PG> # foundl PG> # ERROR IN: iotk_close_read (iotk_files.spp:589) PG> # CVS Revision: 1.3 PG> ############################################################################ PG> #### PG> ######################################## PG> done PG> running plotrho.x to generate rho.ps...At line 41 of file plotrho.f90 PG> (unit = PG> 1, file = '') PG> Fortran runtime error: File '0 0.09 6' does not exist PG> done PG> running the band-structure calculation for Si... done PG> running the post-processing for band PG> structure...############################# PG> ############################################################################ PG> #### PG> ########### PG> # FROM IOTK LIBRARY, VERSION 1.1.0development PG> # UNRECOVERABLE ERROR (ierr=1) PG> # ERROR IN: iotk_scan_end (iotk_scan.spp:211) PG> # CVS Revision: 1.6 PG> # foundl PG> # ERROR IN: iotk_close_read (iotk_files.spp:589) PG> # CVS Revision: 1.3 PG> ############################################################################ PG> #### PG> ######################################## PG> done PG> running plotband.x to generate sibands.ps...STOP Error reading file header PG> done PG> PG> /home/pmpgrant/O-sesame/examples/example05: done PG> PG> pmpgrant at w2agz-hp6200 ~/O-sesame/examples/example05 PG> $ PG> PG> Paul M. Grant, PhD PG> Principal, W2AGZ Technologies PG> Visiting Scholar, Applied Physics, Stanford University PG> EPRI Science Fellow (Retired) PG> IBM Research Staff Member Emeritus PG> w2agz at pacbell.net PG> http://www.w2agz.com PG> PG> PG> PG> PG> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
