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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