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<font face="Times New Roman">FYI<br>
<br>
-----------------------------------------</font><font face="Times
New Roman"><font face="Times New Roman"><br>
</font>Problem: Compiling txspec with -C (check bounds) in WIEN2k
14.1 results in an ifort forrtl runtime error<br>
Effects: Can prevent complete debugging of txspec with check
bounds<br>
Fix: txspec.patch (attached)<br>
Previous discussion and alternate fixes:
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015365.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015365.html</a><br>
<br>
Description of Fix<br>
<br>
Adds an if statement between lines 172 and 173 in SRC_txspec:<br>
<br>
i=i+1<br>
IF (i.GT.IEMAX) goto 2<br>
IF (LC.EQ.0) then<br>
<br>
Test Case<br>
<br>
username@computername:~/WIEN2k/SRC_txspec$ sed -n 24p Makefile<br>
FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -assume buffered_io <br>
username@computername:~/WIEN2k/SRC_txspec$ gedit Makefile<br>
username@computername:~/WIEN2k/SRC_txspec$ sed -n 24p Makefile<br>
FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -assume buffered_io -C<br>
username@computername:~/WIEN2k/SRC_txspec$ make<br>
...<br>
username@computername:~/WIEN2k/SRC_txspec$ cp txspec ..<br>
username@computername:~/WIEN2k/SRC_txspec$ cd ~/wiendata/TiC<br>
username@computername:~/wiendata/TiC$ x txspec<br>
forrtl: severe (408): fort: (2): Subscript #1 of the array ENE has
value 822 which is greater than the upper bound of 821<br>
Image PC Routine Line
Source <br>
txspec 08060449 MAIN__ 176
txspec.f<br>
txspec 08049BC7 Unknown Unknown
Unknown<br>
libc.so.6 55617A83 Unknown Unknown
Unknown<br>
0.0u 0.0s 0:00.01 100.0% 0+0k 0+32io 0pf+0w<br>
error: command /home/username/WIEN2k/txspec txspec.def failed<br>
username@computername:~/wiendata/TiC$ cd $WIENROOT/SRC_txspec<br>
username@computername:~/WIEN2k/SRC_txspec$ patch -b txspec.f
txspec.patch <br>
patching file txspec.f<br>
username@computername:~/WIEN2k/SRC_txspec$ make<br>
...<br>
username@computername:~/WIEN2k/SRC_txspec$ cp txspec ..<br>
username@computername:~/WIEN2k/SRC_txspec$ cd ~/wiendata/TiC<br>
username@computername:~/wiendata/TiC$ x txspec<br>
1 821<br>
ABS LC= 1 LL= 2<br>
angular multiplication factor W= 0.400000000000000 <br>
ABS LC= 1 LL= 0<br>
angular multiplication factor W= 1.00000000000000 <br>
TXSPEC DONE<br>
0.3u 0.0s 0:00.37 94.5% 0+0k 32+344io 0pf+0w<br>
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