[Wien] compilation erroe during installation

[Gavin Abo]

Looks like you are using Wien2k 12.1.

Sequential Build

a) I see no "-DFFTW2" in your compiler options and "-lfftw" in your 
R_LIB for fftw 2.1.5.  So I assume you have used the patches to vresp.F
and fft_modules.F for the fftpack 
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html].

b) Your sequential settings seem to be okay assuming you are using ifort 
and mkl 11.0.074 
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012160.html]. 
Regarding "undefined reference to `vmlsetmode_'", I don't know why you 
are getting this error.  My guess is it might be an environmental 
setting problem with a missing path for the mkl include directory 
containing "mkl_vml.fi" 
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05385.html].

MPI Parallel Build

c) As Prof. Blaha has said previously on the mailing list:

Once you installed and can run the sequential version, you can go on 
with the mpi-version. But note: it makes sense only if you have a larger 
cluster with infiniband network, or a "super-server" with shared memory 
and at least 8 cores). We have a k-point parallel version, which does 
not need mpi, but is perfect for a small cluster with a common NFS 
filesystem.

If you have the necessary hardware described in c):

d) You should be using -DFFTW2, not -DFFTW3, in FPOPT and the path and 
library in RP_LIBS for fftw 2.1.5.

e) For fftw 2.1.5, I assume you have applied the additional fix to 
fft_modules.F 
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018007.html].

f) Regarding "gfortran: error: unrecognized option", you need to 
recompile mpich-3.0.3 with ifort instead of gfortran.

On 4/17/2013 12:19 AM, wasim raja Mondal wrote:
> Dear wien2k developer
>
> I am installing wien2k in ubuntu 11.0 operating system. I chose ifort  
> and cc compiler. I have given also installed  mpich-3.0.3 and fftw 
> 2.1.5 in the system. I have compiled all the program and check the 
> error message in compile.msg for each program. I have found error in 
> 12 SRC_* programe and other programe are successfully installed. For 
> example I giving one error file given below in the SRC_lapwo 
> programme... please help me.
>
> ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback  
> -c ykav.f
> ...
> ifort -o lapw0 cputim.o modules.o fftpack_helpers.o fft_modules.o 
> reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o  charg3.o 
> charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o 
> cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o 
> efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o 
> exch.o exch17.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o 
> gea.o geaex.o  getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o 
> hcth.o htbs.o ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o 
> outerr.o pbea.o pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o 
> pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o 
> rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o 
> seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o 
> sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o 
> stern.o sumfac.o suml.o SymmRot.o th1.o th2.o vpw91.o vresp.o vs98.o 
> vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o 
> vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o  
> ylm.o W2kutils.o W2kinit.o vx_screened.o lyp.o vwn5.o  -FR -mp1 -w 
> -prec_div -pc80 -pad -align -DINTEL_VML -traceback 
> -L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static -lmkl_lapack 
> -lmkl -lguide
> W2kinit.o: In function `w2kinit_':
> W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_'
> make[1]: *** [lapw0] Error 1
> make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'
> make: *** [seq] Error 2
> make: *** No rule to make target `complex'.  Stop.
> if [ -f .sequential ]; then \
>            rm -f .sequential modules.o fft_modules.o reallocate.o 
> energy.o getff1.o getfft.o gtfnam.o lapw0.o rean0.o rean3.o rean4.o 
> setff1.o setff2.o setfft.o xcpot1.o xcpot3.o eramps.o  W2kinit.o *.mod; \
>         fi
> touch .parallel
> make PARALLEL='-DParallel' lapw0_mpi \
>           FORT=mpif90 FFLAGS=' -FR -mp1 -w -prec_div -pc80 -pad -align 
> -DINTEL_VML -traceback  -DFFTW3 '-DParallel''
> make[1]: Entering directory `/home/naushad/attem_install/SRC_lapw0'
> mpif90 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback  
> -DFFTW3 -DParallel -c modules.F
> gfortran: error: unrecognized option '-prec_div'
> gfortran: error: unrecognized option '-pc80'
> gfortran: error: unrecognized option '-pad'
> gfortran: error: unrecognized option '-align'
> gfortran: error: unrecognized option '-traceback'
> make[1]: *** [modules.o] Error 1
> make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'
> make: *** [para] Error 2
>
>
>
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