[Wien] SCF run problem

Laurence Marks L-marks at northwestern.edu
Wed Mar 28 14:05:24 CEST 2012 

The information is in what you sent, the line "/usr/bin/ld: cannot
find -lgoto". Your compilation options include the goto library for
blas commands, but either you do not have this installed or you did
not include information on where it is. For instance, if the file was
in a directory /MyComp/MyDir then you would need to have the option
"-L/MyComp/MyDir" before the "-lgoto" (similar to the "-L../SRC_lib".

The goto library is something which you can download -- see
http://www.cs.utexas.edu/~flame/goto/signup_first.html

2012/3/28 Jagdish Nehra <jpnehra at gmail.com>:
> Thank you for suggestion sir
> As per your suggestion i tried to compile the lapw0 file, but that is
> showing some another problem in complie.
> I use the command "cd /WIEN2K/SRC_lapw0 cat compile.msg" then that is
> showing a message like as
> nehra at nehra-desktop:~/WIEN2k/SRC_lapw0$ cat compile.msg
> rm -f *.o *_tmp_.* *.P .sequential .parallel *.mod
> if [ -f .parallel ]; then \
>    rm -f .parallel modules.o reallocate.o energy.o fftw_para.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 zfft3d.o W2kinit.o *.mod; \
> fi
> touch .sequential
> make lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2'
> make[1]: Entering directory `/home/nehra/WIEN2k/SRC_lapw0'
> gcc -c cputim.c
> gfortran -ffree-form -O2 -c modules.F
> gfortran -ffree-form -O2 -c reallocate.f
> gfortran -ffree-form -O2 -c ainv.f
> gfortran -ffree-form -O2 -c am05_xscss.f
> gfortran -ffree-form -O2 -c b88.f
> gfortran -ffree-form -O2 -c blyp.f
> gfortran -ffree-form -O2 -c brj.f
> gfortran -ffree-form -O2 -c charg2.f
> gfortran -ffree-form -O2 -c charg3.f
> gfortran -ffree-form -O2 -c charge.f
> gfortran -ffree-form -O2 -c chfac.f
> gfortran -ffree-form -O2 -c chslv.f
> gfortran -ffree-form -O2 -c corgga.f
> gfortran -ffree-form -O2 -c corpbe_revtpss.f
> gfortran -ffree-form -O2 -c corpbe_tpss.f
> gfortran -ffree-form -O2 -c cub_xc_back.f
> gfortran -ffree-form -O2 -c corlsd.f
> gfortran -ffree-form -O2 -c dfxhpbe.f
> gfortran -ffree-form -O2 -c dfxrevtpss.f
> gfortran -ffree-form -O2 -c dfxtpss.f
> gfortran -ffree-form -O2 -c drho.f
> gfortran -ffree-form -O2 -c dylm.f
> gfortran -ffree-form -O2 -c efg.f
> gfortran -ffree-form -O2 -c energy.F
> gfortran -ffree-form -O2 -c epot1.f
> gfortran -ffree-form -O2 -c eramps.f
> gfortran -ffree-form -O2 -c errclr.f
> gfortran -ffree-form -O2 -c errflg.f
> gfortran -ffree-form -O2 -c ev92.f
> gfortran -ffree-form -O2 -c ev92ex.f
> gfortran -ffree-form -O2 -c exch.f
> gfortran -ffree-form -O2 -c exch17.f
> gfortran -ffree-form -O2 -c fftw_para.F
> gfortran -ffree-form -O2 -c fithi.f
> gfortran -ffree-form -O2 -c fxhpbe.f
> gfortran -ffree-form -O2 -c fx_revtpss.f
> gfortran -ffree-form -O2 -c fx_tpss.f
> gfortran -ffree-form -O2 -c gbass.f
> gfortran -ffree-form -O2 -c gcor.f
> gfortran -ffree-form -O2 -c gea.f
> gfortran -ffree-form -O2 -c geaex.f
> gfortran -ffree-form -O2 -c getff1.F
> gfortran -ffree-form -O2 -c getfft.F
> gfortran -ffree-form -O2 -c gpoint.f
> gfortran -ffree-form -O2 -c gpointm.f
> gfortran -ffree-form -O2 -c grans.f
> gfortran -ffree-form -O2 -c gtfnam.F
> gfortran -ffree-form -O2 -c hcth.f
> gfortran -ffree-form -O2 -c htbs.f
> gfortran -ffree-form -O2 -c ifflim.f
> gfortran -ffree-form -O2 -c kcis.f
> gfortran -ffree-form -O2 -c lapw0.F
> gfortran -ffree-form -O2 -c latgen.f
> gfortran -ffree-form -O2 -c multfc.f
> gfortran -ffree-form -O2 -c multsu.f
> gfortran -ffree-form -O2 -c outerr.f
> gfortran -ffree-form -O2 -c pbea.f
> gfortran -ffree-form -O2 -c pbem.f
> gfortran -ffree-form -O2 -c pbe1.f
> gfortran -ffree-form -O2 -c pbe2.f
> gfortran -ffree-form -O2 -c pbesol.f
> gfortran -ffree-form -O2 -c poissn.f
> gfortran -ffree-form -O2 -c potfac.f
> gfortran -ffree-form -O2 -c pwxad4.f
> gfortran -ffree-form -O2 -c pwxad5.f
> gfortran -ffree-form -O2 -c qranf.f
> gfortran -ffree-form -O2 -c readstruct.f
> gfortran -ffree-form -O2 -c rean0.F
> gfortran -ffree-form -O2 -c rean1.f
> gfortran -ffree-form -O2 -c rean3.F
> gfortran -ffree-form -O2 -c rean4.F
> gfortran -ffree-form -O2 -c rhopw.f
> gfortran -ffree-form -O2 -c rotate.f
> gfortran -ffree-form -O2 -c rotdef.f
> gfortran -ffree-form -O2 -c rpbe.f
> gfortran -ffree-form -O2 -c setff0.f
> gfortran -ffree-form -O2 -c setff1.f
> gfortran -ffree-form -O2 -c setfft.f
> gfortran -ffree-form -O2 -c setff2.f
> gfortran -ffree-form -O2 -c seval.f
> gfortran -ffree-form -O2 -c sevald.f
> gfortran -ffree-form -O2 -c sevaldd.f
> gfortran -ffree-form -O2 -c sevali.f
> gfortran -ffree-form -O2 -c sevalin.f
> gfortran -ffree-form -O2 -c sicpbe.f
> gfortran -ffree-form -O2 -c sicpbe_revtpss.f
> gfortran -ffree-form -O2 -c sicpbe_tpss.f
> gfortran -ffree-form -O2 -c sogga.f
> gfortran -ffree-form -O2 -c sphbes.f
> gfortran -ffree-form -O2 -c spline.f
> gfortran -ffree-form -O2 -c srolyl.f
> gfortran -ffree-form -O2 -c stern.f
> gfortran -ffree-form -O2 -c sumfac.f
> gfortran -ffree-form -O2 -c suml.f
> gfortran -ffree-form -O2 -c SymmRot.f
> gfortran -ffree-form -O2 -c th1.f
> gfortran -ffree-form -O2 -c th2.f
> gfortran -ffree-form -O2 -c vpw91.f
> gfortran -ffree-form -O2 -c vresp.F
> gfortran -ffree-form -O2 -c vs98.f
> gfortran -ffree-form -O2 -c vxc15.f
> gfortran -ffree-form -O2 -c vxc16.f
> gfortran -ffree-form -O2 -c vxc17.f
> gfortran -ffree-form -O2 -c vxc24.f
> gfortran -ffree-form -O2 -c vxc26.f
> gfortran -ffree-form -O2 -c vxclm2.f
> gfortran -ffree-form -O2 -c vxcpw2.f
> gfortran -ffree-form -O2 -c vxi35.f
> gfortran -ffree-form -O2 -c vxi35a.f
> gfortran -ffree-form -O2 -c wc05.f
> gfortran -ffree-form -O2 -c workf1.f
> gfortran -ffree-form -O2 -c xcener.f
> gfortran -ffree-form -O2 -c xcpot.f
> gfortran -ffree-form -O2 -c xcpot1.f
> gfortran -ffree-form -O2 -c xcpot3.F
> gfortran -ffree-form -O2 -c ykav.f
> gfortran -ffree-form -O2 -c ylm.f
> gfortran -ffree-form -O2 -c zfft3d.F
> gcc -c W2kutils.c
> gfortran -ffree-form -O2 -c W2kinit.F
> gfortran -ffree-form -O2 -c fftw_seq.F
> gfortran -o lapw0 cputim.o 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 fftw_para.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 zfft3d.o  W2kutils.o W2kinit.o fftw_seq.o
> -ffree-form -O2 -L../SRC_lib -lpthread -static -llapack_lapw -lgoto
> -llapack_lapw
> /usr/bin/ld: cannot find -lgoto
> collect2: ld returned 1 exit status
> make[1]: *** [lapw0] Error 1
> make[1]: Leaving directory `/home/nehra/WIEN2k/SRC_lapw0'
> make: *** [seq] Error 2
> make: *** No rule to make target `complex'.  Stop.
>
> So please help me Sir, I am new in computational physics so please explain
> me as possible as in details (with command)
>
> --
> Jagdish Nehra
> Research Scholar
> Department of Physics
> Mohan Lal Sukhadia University
> Udaipur 313001 (Raj.)
> Mob. 09799142333
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi

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