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Hi Dr. Blaha,<br>
<br>
It happened with composerxe-2011.3.174. I thought it was a ifort 12
bug too. However, it also happened with ifort 11.1 update 9. I have
since went back to composerxe-2011.3.174. I found that it only
happens if you compile with the "-check bounds" option. I guess
with the "-check bounds", it doesn't like the loop break from the
READ statement. Just realized that is probably what the "END 2" in
the read statement does.<br>
<br>
So I can either compile without the "-check bounds" or add "IF
(i.GT.IEMAX) goto 2" after line 172 in txspec.f as shown:<br>
<br>
I=0<br>
1 CONTINUE<br>
i=i+1<br>
<b>IF (i.GT.IEMAX) goto 2 !Added line</b><br>
IF (LC.EQ.0) then<br>
READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,3)<br>
ELSE<br>
READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3)<br>
ENDIF<br>
goto 1<br>
2 CONTINUE<br>
<br>
Best Regards,<br>
<br>
Gavin<br>
<br>
On 9/7/2011 2:52 AM, Peter Blaha wrote:
<blockquote cite="mid:4E6722B4.7040709@theochem.tuwien.ac.at"
type="cite">It should not happen ! Which compiler are you using ?
Again one of the
<br>
very new ifort 12.1 versions ?? (See ifort bugs in previous
emails)
<br>
<br>
The dimension is read from unit 32, and then it tries to read as
many lines ....
<br>
<br>
READ (32,4712) IEMAX
<br>
allocate ( A1(NRAD,IEMAX), B1(NRAD,IEMAX))
<br>
allocate ( ENE(IEMAX))
<br>
allocate ( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX))
<br>
allocate ( XINTER(IEMAX),XOUT(IEMAX))
<br>
<br>
Eventually one could try for security to allocate the arrays ENE
and DOS with IEMAX+1.
<br>
<br>
Let me know if this fixes this problem.
<br>
<br>
Am 07.09.2011 02:04, schrieb Gavin Abo:
<br>
<blockquote type="cite">Dear Dr. Blaha and Wien2k users,
<br>
<br>
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
<br>
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
<br>
and 180?
<br>
<br>
forrt1: severe (408): fort: (2): Subscript #1 of the array ENE
has value 771 which is greater than the upper bound 770
<br>
<br>
Image PC Routine Line Source
<br>
...
<br>
txspec 0000000000423085 MAIN__ 176 txspec.f
<br>
...
<br>
<br>
> stop error txspec xspec.def
<br>
...
<br>
<br>
*Lines from file txspec.f in SRC_txspec.f*
<br>
<br>
Line 170:
<br>
I=0
<br>
1 CONTINUE
<br>
i=i+1
<br>
IF (LC.EQ.0) then
<br>
READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,3)
<br>
ELSE
<br>
READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3)
<br>
ENDIF
<br>
goto 1
<br>
2 CONTINUE
<br>
:Line 180
<br>
<br>
Thanks,
<br>
<br>
Gavin
<br>
<br>
<br>
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</blockquote>
<br>
</blockquote>
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