[Wien] failed compilation wien2k

[Gerhard Fecher]

download the latest Version of the Intel professional compiler, it includes both compiler and mkl
be sure that youre operating system is installed in the 64bit Verison otherwise,
the Intel installer will not install the em64t Version of the mkl (as it would not make sense)
and you have to use the 32 bit Versions.

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [L-marks at northwestern.edu]
Gesendet: Montag, 31. August 2009 18:03
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] failed compilation wien2k

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