[Wien] x xspec runtime error

[Gavin Abo]

Dr. Fecher,

Yes, I did check how much data there was in the case.dos1ev.  NENRG was 
770, and there were 770 lines of data starting at line 4 and going until 
the end of the file. This is the same as you described.

It also seems to me that there is no need to check the eof and to use 
your DO loop until IEMAX is reached.  Though, as you stated, no error 
with NENRG or dos data sets is assumed.

Best Regards,

Gavin

On 9/12/2011 1:45 AM, Gerhard Fecher wrote:
> Did you check how much data you have in case.dos1ev ?
> in the second line of that file you should find the number of dos data sets
>   NENRG=  770 (number where youre case stopped with the error, indeed it may 
> be different for other cases)
> this should be the same as the number of data in line 4 and following, as 
> IEMAX is read from that line
>
> As I told, I had no time to have a look into the code, after I have seen it 
> it seems
> to me that it is not needed to check whether the eof is reached.
> Supposed there is no error in NENERG possible when the case.dos1ev file is 
> written, the loop may just be
>   DO i=1, IEMAX
>IF (LC.EQ.0) then
>  READ(32,4713,ERR=913) ENE(i),DOS(i,2),DOS(i,3)
>ELSE
>  READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3)
>ENDIF
>   END DO
> and there is no need for any GOTO CONTINUEs, or other constructs to test the 
> eof.
>
> Ciao
> Gerhard
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> 
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
> zeus.theochem.tuwien.ac.at]" im Auftrag von"Gavin Abo [gsabo at 
> crimson.ua.edu]
> Gesendet: Freitag, 9. September 2011 14:47
> Bis: wien at zeus.theochem.tuwien.ac.at
> Betreff: Re: [Wien] x xspec runtime error
>
> Dr. Fecher,
>
> Oops, you are right.  My logical expression was not correct.  It should
> have been a less than or equal (i .LE. IEMAX .or. .NOT. EOF(32)).
> However, I would use your logical expression of (.not. (eof(32) .or.
> i.gt.iemax)), since it matches the thought process.
>
> Regarding 1) and 2), I believe this is already done in the code. Dr.
> Blaha previously posted:
>
> The dimension is read from unit 32, and then it tries to read as many
> lines 
>
> READ (32,4712) IEMAX
> allocate (   A1(NRAD,IEMAX), B1(NRAD,IEMAX))
> allocate ( ENE(IEMAX))
> allocate ( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX))
> allocate ( XINTER(IEMAX),XOUT(IEMAX))
>
> Eventually one could try for security to allocate the arrays ENE and DOS
> with IEMAX+1.
>
> Best Regards,
>
> Gavin
>
> On 9/9/2011 2:30 AM, Gerhard Fecher wrote:
>> you like to have the do while loop executed
>> if i does not exceed iemax and the end of file is not reached
>> what means (.not. (eof(32) .or. i.gt.iemax)) or similar by making use of the 
>> logical rules.
>>
>> if the dimensioning is a problem then I would preffer to
>> 1) read in first the number nmax of datasets in the file (can be done with a 
>> similar loop reading a dummy instead of the arrays)
>> 2) do the correct dimensioning of the arrays by allocation
>> 3) rewind the file
>> 4) read in the data in a do i=1, nmax loop
>>
>> Unfortunately, I have actually not enough time to do it in detail (as it 
>> might need to check the complete subroutine
>> to avoid to introduce other bugs).
>>
>> Ciao
>> Gerhard
>>
>> 
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> 
>> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
>> zeus.theochem.tuwien.ac.at]" im Auftrag von"Gavin Abo [gsabo at 
>> crimson.ua.edu]
>> Gesendet: Donnerstag, 8. September 2011 18:14
>> Bis: wien at zeus.theochem.tuwien.ac.at
>> Betreff: Re: [Wien] x xspec runtime error
>>
>> 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 
>> http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/.
>>   One was to use t

[Wien] x xspec runtime error

[Gerhard Fecher]

Did you check how much data you have in case.dos1ev ?
in the second line of that file you should find the number of dos data sets
 NENRG=  770 (number where youre case stopped with the error, indeed it may be 
different for other cases)
this should be the same as the number of data in line 4 and following, as IEMAX 
is read from that line

As I told, I had no time to have a look into the code, after I have seen it it 
seems
to me that it is not needed to check whether the eof is reached.
Supposed there is no error in NENERG possible when the case.dos1ev file is 
written, the loop may just be
 DO i=1, IEMAX
  IF (LC.EQ.0) then
READ(32,4713,ERR=913) ENE(i),DOS(i,2),DOS(i,3)
  ELSE
READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3)
  ENDIF
 END DO
and there is no need for any GOTO CONTINUEs, or other constructs to test the 
eof.

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Gavin Abo [gsabo at 
crimson.ua.edu]
Gesendet: Freitag, 9. September 2011 14:47
Bis: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] x xspec runtime error

Dr. Fecher,

Oops, you are right.  My logical expression was not correct.  It should
have been a less than or equal (i .LE. IEMAX .or. .NOT. EOF(32)).
However, I would use your logical expression of (.not. (eof(32) .or.
i.gt.iemax)), since it matches the thought process.

Regarding 1) and 2), I believe this is already done in the code. Dr.
Blaha previously posted:

The dimension is read from unit 32, and then it tries to read as many
lines 

   READ (32,4712) IEMAX
   allocate (   A1(NRAD,IEMAX), B1(NRAD,IEMAX))
   allocate ( ENE(IEMAX))
   allocate ( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX))
   allocate ( XINTER(IEMAX),XOUT(IEMAX))

Eventually one could try for security to allocate the arrays ENE and DOS
with IEMAX+1.

Best Regards,

Gavin

On 9/9/2011 2:30 AM, Gerhard Fecher wrote:
> you like to have the do while loop executed
> if i does not exceed iemax and the end of file is not reached
> what means (.not. (eof(32) .or. i.gt.iemax)) or similar by making use of the 
> logical rules.
>
> if the dimensioning is a problem then I would preffer to
> 1) read in first the number nmax of datasets in the file (can be done with a 
> similar loop reading a dummy instead of the arrays)
> 2) do the correct dimensioning of the arrays by allocation
> 3) rewind the file
> 4) read in the data in a do i=1, nmax loop
>
> Unfortunately, I have actually not enough time to do it in detail (as it 
> might need to check the complete subroutine
> to avoid to introduce other bugs).
>
> Ciao
> Gerhard
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> 
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
> zeus.theochem.tuwien.ac.at]" im Auftrag von"Gavin Abo [gsabo at 
> crimson.ua.edu]
> Gesendet: Donnerstag, 8. September 2011 18:14
> Bis: wien at zeus.theochem.tuwien.ac.at
> Betreff: Re: [Wien] x xspec runtime error
>
> 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 
> http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/.
>   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 composerxe-2011.3.174 version of the ifort 12 
> compiler.
>
> 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 ac

[Wien] x xspec runtime error

[Gavin Abo]

Dr. Fecher,

Oops, you are right.  My logical expression was not correct.  It should 
have been a less than or equal (i .LE. IEMAX .or. .NOT. EOF(32)). 
However, I would use your logical expression of (.not. (eof(32) .or. 
i.gt.iemax)), since it matches the thought process.

Regarding 1) and 2), I believe this is already done in the code. Dr. 
Blaha previously posted:

The dimension is read from unit 32, and then it tries to read as many 
lines 

   READ (32,4712) IEMAX
   allocate (   A1(NRAD,IEMAX), B1(NRAD,IEMAX))
   allocate ( ENE(IEMAX))
   allocate ( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX))
   allocate ( XINTER(IEMAX),XOUT(IEMAX))

Eventually one could try for security to allocate the arrays ENE and DOS 
with IEMAX+1.

Best Regards,

Gavin

On 9/9/2011 2:30 AM, Gerhard Fecher wrote:
> you like to have the do while loop executed
> if i does not exceed iemax and the end of file is not reached
> what means (.not. (eof(32) .or. i.gt.iemax)) or similar by making use of the 
> logical rules.
>
> if the dimensioning is a problem then I would preffer to
> 1) read in first the number nmax of datasets in the file (can be done with a 
> similar loop reading a dummy instead of the arrays)
> 2) do the correct dimensioning of the arrays by allocation
> 3) rewind the file
> 4) read in the data in a do i=1, nmax loop
>
> Unfortunately, I have actually not enough time to do it in detail (as it 
> might need to check the complete subroutine
> to avoid to introduce other bugs).
>
> Ciao
> Gerhard
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> 
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
> zeus.theochem.tuwien.ac.at]" im Auftrag von"Gavin Abo [gsabo at 
> crimson.ua.edu]
> Gesendet: Donnerstag, 8. September 2011 18:14
> Bis: wien at zeus.theochem.tuwien.ac.at
> Betreff: Re: [Wien] x xspec runtime error
>
> 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 
> http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/.
>   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 composerxe-2011.3.174 version of the ifort 12 
> compiler.
>
> 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.
>
> Kind Regards,
>
> Gavin
>
> On 9/8/2011 3:00 AM, Gerhard Fecher wrote:
>
> 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: wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at 
> zeus.theochem.tuwien.ac.at>  [wien-bounces at 
> zeus.theochem.tuwien.ac.at<mailto:wien-bounces at 
> zeus.theochem.tuwien.ac.at>]" im Auftrag von"Gavin Abo [gsabo at 
> crimson.ua.edu<mailto:gsabo at crimson.ua.edu>]
&g

[Wien] x xspec runtime error

[Gerhard Fecher]

you like to have the do while loop executed
if i does not exceed iemax and the end of file is not reached
what means (.not. (eof(32) .or. i.gt.iemax)) or similar by making use of the 
logical rules.

if the dimensioning is a problem then I would preffer to 
1) read in first the number nmax of datasets in the file (can be done with a 
similar loop reading a dummy instead of the arrays)
2) do the correct dimensioning of the arrays by allocation
3) rewind the file
4) read in the data in a do i=1, nmax loop

Unfortunately, I have actually not enough time to do it in detail (as it might 
need to check the complete subroutine
to avoid to introduce other bugs).

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Gavin Abo [gsabo at 
crimson.ua.edu]
Gesendet: Donnerstag, 8. September 2011 18:14
Bis: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] x xspec runtime error

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 
http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/.
  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 composerxe-2011.3.174 version of the ifort 12 compiler.

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.

Kind Regards,

Gavin

On 9/8/2011 3:00 AM, Gerhard Fecher wrote:

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: wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at 
zeus.theochem.tuwien.ac.at> [wien-bounces at 
zeus.theochem.tuwien.ac.at<mailto:wien-bounces at 
zeus.theochem.tuwien.ac.at>]" im Auftrag von "Gavin Abo [gsabo at 
crimson.ua.edu<mailto:gsabo at crimson.ua.edu>]
Gesendet: Mittwoch, 7. September 2011 02:04
Bis: wien at zeus.theochem.tuwien.ac.at<mailto:wien at 
zeus.theochem.tuwien.ac.at>
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  
LineSource
...
txspec 00423085  MAIN__176  
txspec.f
...



  stop error txspec xspec.def


...

Lines from file txspec.f in SRC_txspec.f

Line 170:
 I=0
 1CONTINUE
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
 2CONTINUE
:L

[Wien] x xspec runtime error

[Gavin Abo]

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 
http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/.
  
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 composerxe-2011.3.174 version of the ifort 12 
compiler.

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.

Kind Regards,

Gavin

On 9/8/2011 3:00 AM, Gerhard Fecher wrote:
> 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: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
> zeus.theochem.tuwien.ac.at]" im Auftrag von"Gavin Abo [gsabo at 
> crimson.ua.edu]
> Gesendet: Mittwoch, 7. September 2011 02:04
> Bis: wien at zeus.theochem.tuwien.ac.at
> 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 
>  LineSource
> ...
> txspec 00423085  MAIN__176  
> txspec.f
> ...
>
>>stop error txspec xspec.def
> ...
>
> Lines from file txspec.f in SRC_txspec.f
>
> Line 170:
>   I=0
>   1CONTINUE
>  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
>   2CONTINUE
> :Line 180
>
> Thanks,
>
> Gavin
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

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[Wien] x xspec runtime error

[Gerhard Fecher]

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: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Gavin Abo [gsabo at 
crimson.ua.edu]
Gesendet: Mittwoch, 7. September 2011 02:04
Bis: wien at zeus.theochem.tuwien.ac.at
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  
LineSource
...
txspec 00423085  MAIN__176  
txspec.f
...

>   stop error txspec xspec.def
...

Lines from file txspec.f in SRC_txspec.f

Line 170:
 I=0
 1CONTINUE
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
 2CONTINUE
:Line 180

Thanks,

Gavin

[Wien] x xspec runtime error

[Laurence Marks]

The "-check bounds" option is good for debugging, but can be dangerous
otherwise. By default it is "OK" in fortran to use something like
"DIMENSION A(*)" or "DIMENSION A(1)" for an array whose size can be
either unknown (first case) or larger than 1 (second case). The -check
bounds option will give a incorrect error for the second (maybe also
for the first, I cannot remember).

And...it is quite a lot slower.

2011/9/7 Gavin Abo :
> Hi Dr. Blaha,
>
> 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.
>
> 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:
>
> I=0
> 1 CONTINUE
> i=i+1
> IF (i.GT.IEMAX) goto 2 !Added line
> 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
>
> Best Regards,
>
> Gavin
>
> On 9/7/2011 2:52 AM, Peter Blaha wrote:
>
> It should not happen ! Which compiler are you using ? Again one of the
> very new ifort 12.1 versions ?? (See ifort bugs in previous emails)
>
> The dimension is read from unit 32, and then it tries to read as many lines
> 
>
> ? READ (32,4712) IEMAX
> ? allocate (?? A1(NRAD,IEMAX), B1(NRAD,IEMAX))
> ? allocate ( ENE(IEMAX))
> ? allocate ( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX))
> ? allocate ( XINTER(IEMAX),XOUT(IEMAX))
>
> Eventually one could try for security to allocate the arrays ENE and DOS
> with IEMAX+1.
>
> Let me know if this fixes this problem.
>
> Am 07.09.2011 02:04, schrieb Gavin Abo:
>
> 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 00423085 MAIN__ 176 txspec.f
> ...
>
> ?> stop error txspec xspec.def
> ...
>
> *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
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi

[Wien] x xspec runtime error

[Peter Blaha]

It should not happen ! Which compiler are you using ? Again one of the
very new ifort 12.1 versions ?? (See ifort bugs in previous emails)

The dimension is read from unit 32, and then it tries to read as many lines 

   READ (32,4712) IEMAX
   allocate (   A1(NRAD,IEMAX), B1(NRAD,IEMAX))
   allocate ( ENE(IEMAX))
   allocate ( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX))
   allocate ( XINTER(IEMAX),XOUT(IEMAX))

Eventually one could try for security to allocate the arrays ENE and DOS with 
IEMAX+1.

Let me know if this fixes this problem.

Am 07.09.2011 02:04, schrieb Gavin Abo:
> 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 00423085 MAIN__ 176 txspec.f
> ...
>
>  > stop error txspec xspec.def
> ...
>
> *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
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] x xspec runtime error

[Gavin Abo]

Hi Dr. Blaha,

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.

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:

I=0
1 CONTINUE
i=i+1
*IF (i.GT.IEMAX) goto 2 !Added line*
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

Best Regards,

Gavin

On 9/7/2011 2:52 AM, Peter Blaha wrote:
> It should not happen ! Which compiler are you using ? Again one of the
> very new ifort 12.1 versions ?? (See ifort bugs in previous emails)
>
> The dimension is read from unit 32, and then it tries to read as many 
> lines 
>
>   READ (32,4712) IEMAX
>   allocate (   A1(NRAD,IEMAX), B1(NRAD,IEMAX))
>   allocate ( ENE(IEMAX))
>   allocate ( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX))
>   allocate ( XINTER(IEMAX),XOUT(IEMAX))
>
> Eventually one could try for security to allocate the arrays ENE and 
> DOS with IEMAX+1.
>
> Let me know if this fixes this problem.
>
> Am 07.09.2011 02:04, schrieb Gavin Abo:
>> 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 00423085 MAIN__ 176 txspec.f
>> ...
>>
>> > stop error txspec xspec.def
>> ...
>>
>> *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
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

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[Wien] x xspec runtime error

[Gavin Abo]

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  LineSource
...
txspec 00423085  MAIN__
176  txspec.f
...

 >   stop error txspec xspec.def
...

*Lines from file txspec.f in SRC_txspec.f*

Line 170:
  I=0
  1CONTINUE
 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
  2CONTINUE
:Line 180

Thanks,

Gavin
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