FYI
-----------------------------------------
Problem: Compiling txspec with -C (check bounds) in WIEN2k 14.1 results
in an ifort forrtl runtime error
Effects: Can prevent complete debugging of txspec with check bounds
Fix: txspec.patch (attached)
Previous discussion and alternate fixes:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015365.html
Description of Fix
Adds an if statement between lines 172 and 173 in SRC_txspec:
i=i+1
IF (i.GT.IEMAX) goto 2
IF (LC.EQ.0) then
Test Case
username@computername:~/WIEN2k/SRC_txspec$ sed -n 24p Makefile
FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
username@computername:~/WIEN2k/SRC_txspec$ gedit Makefile
username@computername:~/WIEN2k/SRC_txspec$ sed -n 24p Makefile
FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -C
username@computername:~/WIEN2k/SRC_txspec$ make
...
username@computername:~/WIEN2k/SRC_txspec$ cp txspec ..
username@computername:~/WIEN2k/SRC_txspec$ cd ~/wiendata/TiC
username@computername:~/wiendata/TiC$ x txspec
forrtl: severe (408): fort: (2): Subscript #1 of the array ENE has value
822 which is greater than the upper bound of 821
Image PC Routine Line Source
txspec 08060449 MAIN__ 176 txspec.f
txspec 08049BC7 Unknown Unknown Unknown
libc.so.6 55617A83 Unknown Unknown Unknown
0.0u 0.0s 0:00.01 100.0% 0+0k 0+32io 0pf+0w
error: command /home/username/WIEN2k/txspec txspec.def failed
username@computername:~/wiendata/TiC$ cd $WIENROOT/SRC_txspec
username@computername:~/WIEN2k/SRC_txspec$ patch -b txspec.f txspec.patch
patching file txspec.f
username@computername:~/WIEN2k/SRC_txspec$ make
...
username@computername:~/WIEN2k/SRC_txspec$ cp txspec ..
username@computername:~/WIEN2k/SRC_txspec$ cd ~/wiendata/TiC
username@computername:~/wiendata/TiC$ x txspec
1 821
ABS LC= 1 LL= 2
angular multiplication factor W= 0.400000000000000
ABS LC= 1 LL= 0
angular multiplication factor W= 1.00000000000000
TXSPEC DONE
0.3u 0.0s 0:00.37 94.5% 0+0k 32+344io 0pf+0w
172a173
> IF (i.GT.IEMAX) goto 2
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