[Wien] failed compilation wien2k

Mon Aug 31 20:12:50 CEST 2009

If you are very lucky someone will know what these are, and tell you
where the mkl libraries have ended up (and which ones to use).

Better....

Look (ls) in /opt/intel/mkl or wherever you installed them and find
out which ones are where. As was already mentioned, the "-L" parameter
has to point to a directory not a library, e.g. one uses

-L/opt/intel/mkl/10.2.1.017/lib/em64t -lmkl_lapack

NOT

-L/opt/intel/mkl/10.2.1.017/lib/em64t/libmkl_lapack.so

N.B., this is standard compilation, not Wien2k specific.

2009/8/31 Jeff DeReus <jdereus at gmail.com>:
> mkl version == 10.2.1.017
> OS == CentOS 5.3
> cpu == Dual Core AMD Opteron(tm) Processor 275
>
>
> On Mon, Aug 31, 2009 at 11:30 AM, Laurence Marks <L-marks at northwestern.edu>
> wrote:
>>
>> You need to include the appropriate path for your mkl, 64bit if you
>> have, or 32bit. Without knowing exactly what mkl/OS/CPU you have it's
>> hard to say for certain.
>>
>> 2009/8/31 Jeff DeReus <jdereus at gmail.com>:
>> > sorry, bad wording.  both the compilers and mkl are non-commercial.
>> >
>> > Thank you,
>> > JD
>> >
>> > On Mon, Aug 31, 2009 at 11:03 AM, Laurence Marks
>> > <L-marks at northwestern.edu>
>> > wrote:
>> >>
>> >> You need to get the non-commercial mkl libraries.
>> >>
>> >> 2009/8/31 Jeff DeReus <jdereus at gmail.com>:
>> >> > I am trying to compile WIEN2K_09 and running into some issues.  I was
>> >> > hoping
>> >> > to get some assistance from the user community.
>> >> >
>> >> > I am running CentOS5.3 on dual core dell machines, intel
>> >> > non-commercial
>> >> > compilers and mkl.
>> >> >
>> >> > there is no mkl_em64t anywhere on my system so i have had to comment
>> >> > that
>> >> > out in order to get a compilation to come close to completing
>> >> > properly.
>> >> > if
>> >> > anyone has information pertaining to the missing mkl_em64t, it would
>> >> > be
>> >> > most
>> >> > appreciated.
>> >> >
>> >> > here is the section of my siteconfig relevant to the IFC 10
>> >> > selection.
>> >> > i
>> >> > have had to explicitly define the location of the lapack and mkl_core
>> >> > libraries for them to be found.
>> >> >
>> >> > # Linux PC system with IFC 10 compiler + mkl 10 (-ip is broken;
>> >> > -static
>> >> > does
>> >> > not give traceback-lines)
>> >> > linuxif9:FC:ifort
>> >> > linuxif9:MPF:ifort
>> >> > linuxif9:CC:cc
>> >> > linuxif9:FOPT:-FR -mp1 -w -prec_div  -pc80 -pad -align -DINTEL_VML
>> >> > -traceback
>> >> > linuxif9:FPOPT:$(FOPT)
>> >> > linuxif9:LDFLAGS:  $(FOPT) -L/opt/intel/mkl/10.0.2.017/lib/em64t
>> >> > -pthread
>> >> > -i-static
>> >> >
>> >> > linuxif9:R_LIBS:-L/opt/intel/mkl/10.2.1.017/lib/em64t/libmkl_lapack.so
>> >> > -lguide -L/opt/intel/mkl/10.2.1.017/lib/em64t/libmkl_core.so
>> >> > #-lmkl_em64t
>> >> > linuxif9:DPARALLEL:'-DParallel'
>> >> > linuxif9:RP_LIBS:-lmkl_intel_lp64 -lmkl_scalapack_lp64
>> >> > -lmkl_blacs_lp64
>> >> > -lmkl_sequential  -L /opt/local/fftw/lib/ -lfftw_mpi -lfftw
>> >> > linuxif9:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>> >> >
>> >> >
>> >> > during the siteconfig_lapw process i see errors such as these --
>> >> >
>> >> > follown.o: In function `follown_':
>> >> > follown.f:(.text+0x697): undefined reference to `dsyev_'
>> >> > follown.o: In function `stepper_':
>> >> > follown.f:(.text+0xede): undefined reference to `dsyev_'
>> >> > follown.o: In function `maxeigen_':
>> >> > follown.f:(.text+0x1209): undefined reference to `dsyev_'
>> >> > make[1]: *** [aim] Error 1
>> >> > make[1]: Leaving directory `/scratch/wein2k/SRC_aim'
>> >> > make: *** [real] Error 2
>> >> >
>> >> > bandv1.o: In function `bandv1_':
>> >> > bandv1.f:(.text+0xc23): undefined reference to `dlarnv_'
>> >> > calkpt.o: In function `calkpt_':
>> >> > calkpt_tmp_.F:(.text+0x6e2): undefined reference to `dswap_'
>> >> > dblr2k.o: In function `dblr2k_':
>> >> > dblr2k.f:(.text+0x72): undefined reference to `dsyr2k_'
>> >> > dblr2k.f:(.text+0xf5): undefined reference to `dgemm_'
>> >> > dblr2k.f:(.text+0x16d): undefined reference to `dgemm_'
>> >> > dgeqrl.o: In function `dgeqrl_':
>> >> > dgeqrl.f:(.text+0x6f): undefined reference to `lsame_'
>> >> > dgeqrl.f:(.text+0x173): undefined reference to `dlarf_'
>> >> > dgeqrl.f:(.text+0x2c2): undefined reference to `dlarf_'
>> >> > dgewy.o: In function `dgewy_':
>> >> > dgewy.f:(.text+0x5d): undefined reference to `lsame_'
>> >> > dgewy.f:(.text+0xc9): undefined reference to `dgemm_'
>> >> > dgewy.f:(.text+0x127): undefined reference to `dgemm_'
>> >> > dgewy.f:(.text+0x182): undefined reference to `dgemm_'
>> >> > dgewy.f:(.text+0x1e2): undefined reference to `dgemm_'
>> >> >
>> >> > doing --
>> >> > grep -i "error" */compile.msg | grep -v arguments | grep -v know
>> >> >
>> >> > gives this information
>> >> >
>> >> > [root at machine1 wein2k]# grep -i "error" */compile.msg | grep -v
>> >> > arguments |
>> >> > grep -v knowSRC_aim/compile.msg:make[1]: *** [aim] Error 1
>> >> > SRC_aim/compile.msg:make: *** [real] Error 2
>> >> > SRC_aim/compile.msg:make[1]: *** [aimc] Error 1
>> >> > SRC_aim/compile.msg:make: *** [complex] Error 2
>> >> > SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1
>> >> > SRC_lapw1/compile.msg:make: *** [real] Error 2
>> >> > SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1
>> >> > SRC_lapw1/compile.msg:make: *** [complex] Error 2
>> >> > SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1
>> >> > SRC_lapw2/compile.msg:make: *** [real] Error 2
>> >> > SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1
>> >> > SRC_lapw2/compile.msg:make: *** [complex] Error 2
>> >> > SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1
>> >> > SRC_lapwdm/compile.msg:make: *** [real] Error 2
>> >> > SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1
>> >> > SRC_lapwdm/compile.msg:make: *** [complex] Error 2
>> >> > SRC_lapwso/compile.msg:make: *** [lapwso] Error 1
>> >> > SRC_mini/compile.msg:make: *** [mini] Error 1
>> >> > SRC_qtl/compile.msg:make: *** [qtl] Error 1
>> >> >
>> >> > i have searched the list archives for mention of this and have seen
>> >> > nothing.  i have searched elsewhere and see no information regarding
>> >> > this.
>> >> >
>> >> > at the end of compilation i can run a cif2struct and it seems to
>> >> > function
>> >> > properly.
>> >> >
>> >> > If anyone has any information that could be of assistance to me it
>> >> > would
>> >> > be
>> >> > greatly appreciated.
>> >> >
>> >> > Thank you,
>> >> > JD
>> >> >
>> >> > _______________________________________________
>> >> > Wien mailing list
>> >> > Wien at zeus.theochem.tuwien.ac.at
>> >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >> >
>> >> >
>> >>
>> >>
>> >>
>> >> --
>> >> Laurence Marks
>> >> Department of Materials Science and Engineering
>> >> MSE Rm 2036 Cook Hall
>> >> 2220 N Campus Drive
>> >> Northwestern University
>> >> Evanston, IL 60208, USA
>> >> Tel: (847) 491-3996 Fax: (847) 491-7820
>> >> email: L-marks at northwestern dot edu
>> >> Web: www.numis.northwestern.edu
>> >> Chair, Commission on Electron Crystallography of IUCR
>> >> www.numis.northwestern.edu/
>> >> Electron crystallography is the branch of science that uses electron
>> >> scattering to study the structure of matter.
>> >> _______________________________________________
>> >> Wien mailing list
>> >> Wien at zeus.theochem.tuwien.ac.at
>> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >
>> >
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >
>> >
>>
>>
>>
>> --
>> Laurence Marks
>> Department of Materials Science and Engineering
>> MSE Rm 2036 Cook Hall
>> 2220 N Campus Drive
>> Northwestern University
>> Evanston, IL 60208, USA
>> Tel: (847) 491-3996 Fax: (847) 491-7820
>> email: L-marks at northwestern dot edu
>> Web: www.numis.northwestern.edu
>> Chair, Commission on Electron Crystallography of IUCR
>> www.numis.northwestern.edu/
>> Electron crystallography is the branch of science that uses electron
>> scattering to study the structure of matter.
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>

-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.