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First, Dr. Marks, thanks for your explanation on the "-check bounds"
option. It was in my compiler options temporarily "only for
debugging", because I got a SIGSEGV error with the recently released
intel fortran compiler (composer_xe_2011_sp1.6.233). I found good
debugging tips on the SIGSEGV error (i.e., how to find more
information about the cause of the error) at
<a class="moz-txt-link-freetext" href="http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/">http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/</a>.
One was to use the "-check bounds" option. However, we found that
composer_xe_2011_sp1.6.233 just does not work for the Wien2k code.
Therefore, I'm using the
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version of the ifort 12 compiler.<br>
<br>
Lastly, Dr. Fecher, I agree that the DO WHILE loop is likely better
readable for the compiler. However, I don't think that it addresses
the out of bound array indexing. Therefore, I believe "(i .GE.
IEMAX .or. .NOT. EOF(32))" rather than "(.NOT. EOF(32))" would be a
better stop condition for the loop. If the syntax of "(i .GE. IEMAX
.or. .NOT. EOF(32))" is not quite right, it is due to my lack of
Fortran experience. I believe that because the READ statement is
called at the EOF and it reads into an array (probably not a concern
if where reading into a single variable, then being copied into an
array) that an access attempt is made outside the ENE(i) array.
This could occur due to extra line read to determine the EOF.
Though, the original code (CONTINUE-goto) works perfectly fine as
is. However, the adjustment could be better coding practice. <br>
<br>
Kind Regards,<br>
<br>
Gavin<br>
<br>
On 9/8/2011 3:00 AM, Gerhard Fecher wrote:
<blockquote
cite="mid:E798E67807E1EB4F951C7FE5A17AC8505841A329@e14mdb-02.zdv.Uni-Mainz.DE"
type="cite">
<pre wrap="">I guess a construct like
i = 0
DO WHILE (.NOT. EOF(32))
i = i + 1
IF (LC.EQ.0) then
READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,3)
ELSE
READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3)
ENDIF
END DO
would be better readable than the CONTINUE GOTO CONTINUE spaghetti
(maybe also for the compiler)
Ciao
Gerhard
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: <a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>]&quot; im Auftrag von &quot;Gavin Abo [<a class="moz-txt-link-abbreviated" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>]
Gesendet: Mittwoch, 7. September 2011 02:04
Bis: <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>
Betreff: [Wien] x xspec runtime error
Dear Dr. Blaha and Wien2k users,
When running x xspec, I get the error shown below. It looks like there is an infinite loop from lines 170 to 180 in txspec.f that causes an array index to go out of the upper bound, but I don't have much Fortran experience. Should there be a condition (IEMAX?) and break or jump statement to get out of the "1 CONTINUE" and "goto 1" loop from line 170 and 180?
forrt1: severe (408): fort: (2): Subscript #1 of the array ENE has value 771 which is greater than the upper bound 770
Image PC Routine Line Source
...
txspec 0000000000423085 MAIN__ 176 txspec.f
...
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<pre wrap=""> stop error txspec xspec.def
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Lines from file txspec.f in SRC_txspec.f
Line 170:
I=0
1 CONTINUE
i=i+1
IF (LC.EQ.0) then
READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,3)
ELSE
READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3)
ENDIF
goto 1
2 CONTINUE
:Line 180
Thanks,
Gavin
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