[Wien] WIEN2k on Xeon 5500 Series

Thu Nov 24 08:55:41 CET 2011

Do you have the same error as mentioned in a previous post ?

I'm using   composer_xe_2011_sp1.7.256    (ifort 12.1.0) and do NOT have any problems.

However, it runs on an AMD Opteron system, and it could well be that the problem
is specific to using Intel-processors, as the mkl may have special optimizations
for this processor.

FC = ifort
MPF = mpiifort
CC = icc
FOPT =  -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -msse3  -fno-alias
FPOPT = $(FOPT)
DParallel = '-DParallel'
FGEN = $(PARALLEL)
LDFLAGS = $(FOPT) -L$(MKLROOT)/lib/intel64
R_LIBS =  -lmkl_lapack95_lp64 -lmkl_blas95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread
C_LIBS = $(R_LIBS)
RP_LIBS =  -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64  $(R_LIBS) -L../SRC_lib/fftw/lib -lfftw_mpi -lfftw

On our own Intel based machines we use      composerxe-2011.3.174   (ifort 12.0.3)  and this works fine.

Am 24.11.2011 00:20, schrieb Paul Fons:
> I am trying to compile Wien2K as well with the latest intel compilers. At first I thought it might be a stack overflow problem (of course limit stacksize was set to unlimited) and
> I tried the suggestion -heap-arrays from intel (http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/) but it did not help either.
>
> Has any progress been made in tracking down the source of this error? The traceback is essentially worthless. Has anyone corresponded with intel with regards to the problem?
>
>
> I am now in the process of downloading an older version of the compiler. I am a little worried about downloading having different versions of the compiler as there is also C code
> in Wien2K. Exactly which versions of the C, Fortran, and MKL libraries should be used. I have a copy of a Intel Parallel Studio XE for Linux and don't typically download the
> individual packages hence my confusion.
>
>  From what I understand, update 3 is the
>
> I am downloading currently:
>
> Fortran
> l_fcompxe_2011.3.174.tgz
>
> ]MKL
> l_mkl_10.3.3.174.tgz
>
>
>
> On Nov 11, 2011, at 6:04 AM, Aaron Sutton wrote:
>
>> Great, thank you I will try this. I haven't seen this as I'm new to
>> the mailing list. I actually eliminated the the segmentation fault by
>> linking to libmkl_mc.so explicitly, this however has caused an error
>> in SECLR4. Don't think I'm further along, but at least the error is
>> different.
>>
>> ----------------------------------------------------------------------------
>> Aaron Sutton
>> Ph.D. Candidate | University of Toronto
>> Office: McLennan MP090 | Phone: +1 416 946 3639
>> Email: asutton at physics.utoronto.ca <mailto:asutton at physics.utoronto.ca>
>>
>>
>>
>> On Thu, Nov 10, 2011 at 15:48, Gavin Abo <gsabo at crimson.ua.edu <mailto:gsabo at crimson.ua.edu>> wrote:
>>> Hi Aaron,
>>>
>>> If you have been following some of the recent mailing list posts, I think
>>> this error is because of the intel compiler. I had the same or similar
>>> error with update 6. I never tried update 7, but it sounds like the
>>> compiler does not seem to be compiling the Wien2k code correctly like update
>>> 6. Try update 3 of Intel FORTRAN compiler & MKL
>>> library, which should be composerxe-2011.3.174.
>>>
>>> Gavin
>>>
>>> On 11/10/2011 2:31 PM, Aaron Sutton wrote:
>>>>
>>>> Hi,
>>>> I am experiencing a segmentation fault when running WIEN2k compiled
>>>> using the most recent version of the Intel FORTRAN compiler& MKL
>>>> library (composer_xe_2011_sp1.7.256). The computer it's being run on
>>>> is a 2009 Mac Pro with 2 quad core intel xeon 5500 series processors
>>>> at 2.93GHz and 8GB RAM. The computer is natively running Ubuntu Linux
>>>> 11.10 (though the same issue occurred while running 11.04). WIEN2k is
>>>> compiled using the default flags and links provided by the Linux with
>>>> Intel FORTRAN v12.0 + MKL option of siteconfig_lapw, no modifications.
>>>> The software compiles without error. Upon running the software, either
>>>> through the web interface or using run_lapw in the case directory,
>>>> lapw0 completes successfully and then I receive:
>>>>
>>>> LAPW0 END
>>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>>>> IMAGE PC
>>>> ROUTINE LINE
>>>> SOURCE
>>>>
>>>> libmkl_mc3.so 00002B0321624A30 Unknown
>>>> Unknown Unknown
>>>>
>>>>> stop error
>>>>
>>>> According to the intel compiler documentation, the libmkl_mc3 library
>>>> is a kernel library specifically for core i7 type processors, which
>>>> the Xeon 5500s are. I do not link specifically to libmkl_mc3.so
>>>> anywhere as I am using the default options. I can report that this
>>>> error does not occur on i3 or i5 processors. Any thoughts on how to
>>>> remedy this situation?
>>>>
>>>> Thank you.
>>>>
>>>> ----------------------------------------------------------------------------
>>>> Aaron Sutton
>>>> Ph.D. Candidate | University of Toronto
>>>> Office: McLennan MP090 | Phone: +1 416 946 3639
>>>> Email: asutton at physics.utoronto.ca <mailto:asutton at physics.utoronto.ca>
>>>> _______________________________________________
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>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>
>>>
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>
> Dr. Paul Fons
> Functional Nano-phase-change Research Team
> Team Leader
> Nanodevice Innovation Research Center (NIRC)
> National Institute for Advanced Industrial Science & Technology
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>
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>
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>
> email: _paul-fons at aist.go.jp <mailto:paul-fons at aist.go.jp>_
>
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                                       P.Blaha
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