[Wien] failed compilation wien2k

Mon Aug 31 18:30:00 CEST 2009

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
>
>
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>

-- 
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.