[Wien] array FJ lower bound error with ifort 12

[Gavin Abo]

Dr. Blaha,

Using composerxe-2011.3.174 as suggested, it works.

Thanks,

Gavin

On 9/6/2011 9:28 AM, Peter Blaha wrote:
> So it seems Intel did it again!
> We had similar problems with very early versions of ifort 12, but 
> intermediate versions were fine.
>
> Either try to get a different version (I'm using composerxe-2011.3.174 
> and this is fine), or try to
> compile the corresponding routine without optimization (-O0).
> But experience from early ifort 12 version showed that in several 
> routines errors could occur, simply
> because intel does "speculative calculations", ignoring if statements, 
> which should direct the program
> to jump out of a loop.
>
> I'm wondering how long it takes for Intel to produce a stable version 
> again.
>
> Am 06.09.2011 16:10, schrieb Gavin Abo:
>> Hi Wien2k Users,
>>
>> Does anyone have a fix for the runtime error below? Is one of the 
>> older ifort 12 versions more stable?
>>
>> Operating System: Red Hat Enterprise Linux 6.0
>> Compilers: composer_xe_2011_sp1.6.233 (ifort 12.1.0 + mkl, 30 day 
>> evaluation), cc 4.4.4 20100726
>> Processor: Dual Quad Core Intel Xeon E5606
>> Memory: 6x2 GB 1333 MHz DDR3 ECC SDRAM
>> WIEN2k_11.1 (Release 14/6/2011)
>>
>> Compiles without errors with the following settings.
>>
>> Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
>> -O1 -xHost -traceback -g -check bounds
>> Linker Flags: 
>> -L/opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64 -openmp 
>> -lpthread
>> Preprocessor flag: '-DParallel'
>> R_LIB (LAPACK+BLAS): 
>> -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 
>> -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core 
>> -openmp -lpthread
>>
>> Shared Memory Architecture: y
>> MPI and Scalapack: n
>>
>> Runtime error with TiC example with 1000 k-points:
>>
>> cd /home/wien/wiendata/TiC; run_lapw -cc 0.0001 -NI
>>
>> LAPW0 END
>> LAPW1 END
>>
>> forrtl: severe (408): fort: (3): Subscript #1 of the array FJ has 
>> value -2147483648 which is less than the lower bound of 1
>>
>> Image PC Routine Line Source
>> lapw2 00000000005B7A6A Unknown Unknown Unknown
>> lapw2 00000000005B6566 Unknown Unknown Unknown
>> lapw2 0000000000566B80 Unknown Unknown Unknown
>> lapw2 00000000005233EF Unknown Unknown Unknown
>> lapw2 0000000000523911 Unknown Unknown Unknown
>> lapw2 0000000000507CEC sphbes_ 69 sphbes.f
>> lapw2 000000000048E3AD harmon_ 13 harmon.f
>> lapw2 00000000004A14FA l2main_ 671 l2main_tmp_.F
>> lapw2 00000000004D4845 MAIN__ 564 lapw2_tmp_.F
>> lapw2 0000000000403C5C Unknown Unknown Unknown
>> libc.so.6 0000003E5321EC5D Unknown Unknown Unknown
>> lapw2 0000000000403B59 Unknown Unknown Unknown
>>
>> > stop error
>>
>> Note: For 100 k-points, runs without error and converges with 12 cycles.
>>
>> Thanks,
>>
>> Gavin
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>