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<DIV><FONT face=Arial size=2>Dear Forum,</FONT></DIV>
<DIV><FONT face=Arial size=2> 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.</FONT></DIV>
<DIV><FONT face=Arial size=2>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.</FONT></DIV>
<DIV><FONT face=Arial size=2> 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.</FONT></DIV>
<DIV><FONT face=Arial size=2> 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.</FONT></DIV>
<DIV><FONT face=Arial size=2> Hopefully
there is a simple resolution to this problem.</FONT></DIV>
<DIV><FONT face=Arial size=2>
Amos
Leffler</FONT></DIV>
<DIV><FONT face=Arial size=2>
unaffiliated</FONT></DIV>
<DIV><FONT face=Arial size=2> </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Script started on Mon 14 Jul 2008 11:11:39 AM
PDT<BR>]2;amos@leffler2:...examples/example01]1;leffler2amos@leffler2:~/Desktop/espresso-4.0/examples/example01>
./run_example</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>/home/amos/Desktop/espresso-4.0/examples/example01
: starting</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>This example shows how to use pw.x to calculate the
total energy and<BR>the band structure of four simple systems: Si, Al, Cu,
Ni.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2> executables directory:
/home/amos/Desktop/espresso-4.0/bin<BR> pseudo
directory:
/home/amos/Desktop/espresso-4.0/pseudo<BR> temporary
directory: /home/amos/tmp<BR> checking that needed directories
and files exist... done</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2> running pw.x as:
/home/amos/Desktop/espresso-4.0/bin/pw.x <BR> running bands.x as:
/home/amos/Desktop/espresso-4.0/bin/bands.x </FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2> cleaning /home/amos/tmp...
done<BR>./run_example: line 82:
/home/amos/Desktop/espresso-4.0/GUI/PWgui/examples/pw/si.scf.in: Permission
denied<BR> 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<BR> done<BR>./run_example: line 128: si.band.david.in: Permission
denied<BR> running the band-structure calculation for Si..../run_example:
line 179: si.band.david.out: Permission denied<BR> done<BR>./run_example:
line 183: si.bands.in: Permission denied<BR> running the symmetry analysis
for Si bands..../run_example: line 194: si.bands.out: Permission
denied<BR> done<BR> cleaning /home/amos/tmp... done<BR>./run_example:
line 204: al.scf.david.in: Permission denied<BR> running the scf
calculation for Al..../run_example: line 290: al.scf.david.out: Permission
denied<BR> done<BR>./run_example: line 294: al.band.david.in: Permission
denied<BR> running the band-structure calculation for Al..../run_example:
line 344: al.band.david.out: Permission denied<BR> done<BR> cleaning
/home/amos/tmp... done<BR>./run_example: line 353: cu.scf.david.in: Permission
denied<BR> running the scf calculation for Cu..../run_example: line 381:
cu.scf.david.out: Permission denied<BR> done<BR>./run_example: line 385:
cu.band.david.in: Permission denied<BR> running the band-structure
calculation for Cu..../run_example: line 435: cu.band.david.out: Permission
denied<BR> done<BR>./run_example: line 438: cu.bands.in: Permission
denied<BR> running the symmetry analysis for Cu bands..../run_example:
line 449: cu.bands.out: Permission denied<BR> done<BR> cleaning
/home/amos/tmp... done<BR>./run_example: line 460: ni.scf.david.in: Permission
denied<BR> running the scf calculation for Ni..../run_example: line 549:
ni.scf.david.out: Permission denied<BR> done<BR>./run_example: line 553:
ni.band.david.in: Permission denied<BR> running the band-structure
calculation for Ni..../run_example: line 604: ni.band.david.out: Permission
denied<BR> done<BR> cleaning /home/amos/tmp... done<BR>./run_example:
line 82: /home/amos/Desktop/espresso-4.0/GUI/PWgui/examples/pw/si.scf.in:
Permission denied<BR> 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<BR> done<BR>./run_example: line 128: si.band.cg.in:
Permission denied<BR> running the band-structure calculation for
Si..../run_example: line 179: si.band.cg.out: Permission
denied<BR> done<BR>./run_example: line 183: si.bands.in: Permission
denied<BR> cleaning /home/amos/tmp... done<BR>./run_example: line 204:
al.scf.cg.in: Permission denied<BR> running the scf calculation for
Al..../run_example: line 290: al.scf.cg.out: Permission
denied<BR> done<BR>./run_example: line 294: al.band.cg.in: Permission
denied<BR> running the band-structure calculation for Al..../run_example:
line 344: al.band.cg.out: Permission denied<BR> done<BR> cleaning
/home/amos/tmp... done<BR>./run_example: line 353: cu.scf.cg.in: Permission
denied<BR> running the band-structure calculation for Cu..../run_example:
line 435: cu.band.cg.out: Permission denied<BR> done<BR>./run_example: line
438: cu.bands.in: Permission denied<BR> cleaning /home/amos/tmp...
done<BR>./run_example: line 460: ni.scf.cg.in: Permission denied<BR>
running the scf calculation for Ni..../run_example: line 549: ni.scf.cg.out:
Permission denied<BR> done<BR>./run_example: line 553: ni.band.cg.in:
Permission denied<BR> running the band-structure calculation for
Ni..../run_example: line 604: ni.band.cg.out: Permission
denied<BR> done<BR></FONT></DIV></BODY></HTML>