[Wien] x xspec runtime error

2011-09-12 Thread Gerhard Fecher
Auftrag von quot;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

[Wien] x xspec runtime error

2011-09-12 Thread Gavin Abo
: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

[Wien] x xspec runtime error

2011-09-09 Thread Gerhard Fecher
at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;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

[Wien] x xspec runtime error

2011-09-09 Thread Gavin Abo
at zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;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

[Wien] x xspec runtime error

2011-09-08 Thread Gavin Abo
. 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

[Wien] x xspec runtime error

2011-09-07 Thread 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),

[Wien] x xspec runtime error

2011-09-07 Thread 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

[Wien] x xspec runtime error

2011-09-06 Thread 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