[Pw_forum] Problems with espresso-4.0 running example01

[Amos Leffler]

Dear Forum,
        On June 13 Todd Beaudet reported trying to run example01 in espresso-4.0 using intel compiler 10.1.011, mkl 10.0.1.014 and reported the output file that stopped with the K_POINTS for Si even though a number of other materials were to be calculated.  Some suggestions were made including the compiler being at fault.
I ran the sample example using the g95 compiler and got the exact same results showing it is not the compiler.  On June 17 Paolo G. suggested modifying the ./configure command to disable the parallel.  I tried this, modifying the compiler, but it didn't work either.  Since then I have seen nothing in the Forum on this problem.
        If the espresso-4.0 example01 is replaced with the espresso-3.2 example 01 the output shown below results. Note particularly the lines 82 and 128 where the location of the si.scf.in files was changed but permission was denied.  Below that the original file location was used and si.band.david.out was used and it failed also.  In the espresso-4.0 version the diagonalization is set to "david" but I don't know if the example was set up to run in parallel but I could not find "david" anywhere and reset the location of si.scf.in to the locations shown below in the output.
        One further note.  If the original example01 is run libguide.so is mentioned and cant seem to share libraries.  Also the setup did not include any MPI files.
        Hopefully there is a simple resolution to this problem.
                                                                                    Amos Leffler
                                                                                    unaffiliated
        

Script started on Mon 14 Jul 2008 11:11:39 AM PDT
]2;amos at leffler2:...examples/example01]1;leffler2amos at leffler2:~/Desktop/espresso-4.0/examples/example01> ./run_example

/home/amos/Desktop/espresso-4.0/examples/example01 : starting

This example shows how to use pw.x to calculate the total energy and
the band structure of four simple systems: Si, Al, Cu, Ni.

  executables directory: /home/amos/Desktop/espresso-4.0/bin
  pseudo directory:      /home/amos/Desktop/espresso-4.0/pseudo
  temporary directory:   /home/amos/tmp
  checking that needed directories and files exist... done

  running pw.x as:  /home/amos/Desktop/espresso-4.0/bin/pw.x 
  running bands.x as:  /home/amos/Desktop/espresso-4.0/bin/bands.x 

  cleaning /home/amos/tmp... done
./run_example: line 82: /home/amos/Desktop/espresso-4.0/GUI/PWgui/examples/pw/si.scf.in: Permission denied
  running the scf calculation for Si..../run_example: line 122: /home/amos/Desktop/espresso-4.0/GUI/PWgui/examples/pw/si.scf.out: Permission denied
 done
./run_example: line 128: si.band.david.in: Permission denied
  running the band-structure calculation for Si..../run_example: line 179: si.band.david.out: Permission denied
 done
./run_example: line 183: si.bands.in: Permission denied
  running the symmetry analysis for Si bands..../run_example: line 194: si.bands.out: Permission denied
 done
  cleaning /home/amos/tmp... done
./run_example: line 204: al.scf.david.in: Permission denied
  running the scf calculation for Al..../run_example: line 290: al.scf.david.out: Permission denied
 done
./run_example: line 294: al.band.david.in: Permission denied
  running the band-structure calculation for Al..../run_example: line 344: al.band.david.out: Permission denied
 done
  cleaning /home/amos/tmp... done
./run_example: line 353: cu.scf.david.in: Permission denied
  running the scf calculation for Cu..../run_example: line 381: cu.scf.david.out: Permission denied
 done
./run_example: line 385: cu.band.david.in: Permission denied
  running the band-structure calculation for Cu..../run_example: line 435: cu.band.david.out: Permission denied
 done
./run_example: line 438: cu.bands.in: Permission denied
  running the symmetry analysis for Cu bands..../run_example: line 449: cu.bands.out: Permission denied
 done
  cleaning /home/amos/tmp... done
./run_example: line 460: ni.scf.david.in: Permission denied
  running the scf calculation for Ni..../run_example: line 549: ni.scf.david.out: Permission denied
 done
./run_example: line 553: ni.band.david.in: Permission denied
  running the band-structure calculation for Ni..../run_example: line 604: ni.band.david.out: Permission denied
 done
  cleaning /home/amos/tmp... done
./run_example: line 82: /home/amos/Desktop/espresso-4.0/GUI/PWgui/examples/pw/si.scf.in: Permission denied
  running the scf calculation for Si..../run_example: line 122: /home/amos/Desktop/espresso-4.0/GUI/PWgui/examples/pw/si.scf.out: Permission denied
 done
./run_example: line 128: si.band.cg.in: Permission denied
  running the band-structure calculation for Si..../run_example: line 179: si.band.cg.out: Permission denied
 done
./run_example: line 183: si.bands.in: Permission denied
  cleaning /home/amos/tmp... done
./run_example: line 204: al.scf.cg.in: Permission denied
  running the scf calculation for Al..../run_example: line 290: al.scf.cg.out: Permission denied
 done
./run_example: line 294: al.band.cg.in: Permission denied
  running the band-structure calculation for Al..../run_example: line 344: al.band.cg.out: Permission denied
 done
  cleaning /home/amos/tmp... done
./run_example: line 353: cu.scf.cg.in: Permission denied
  running the band-structure calculation for Cu..../run_example: line 435: cu.band.cg.out: Permission denied
 done
./run_example: line 438: cu.bands.in: Permission denied
  cleaning /home/amos/tmp... done
./run_example: line 460: ni.scf.cg.in: Permission denied
  running the scf calculation for Ni..../run_example: line 549: ni.scf.cg.out: Permission denied
 done
./run_example: line 553: ni.band.cg.in: Permission denied
  running the band-structure calculation for Ni..../run_example: line 604: ni.band.cg.out: Permission denied
 done
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