[Wien] failed compilation wien2k

[Laurence Marks]

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
>
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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.