[Pw_forum] Missing Libs?

[Axel Kohlmeyer]

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.