[Wien] SCF run problem

Wed Mar 28 15:12:55 CEST 2012

I sent an email about a broken link on the Goto page, and received the
following back. Maybe someone should store copies of the libraries
and/or try the alternatives. (It looks like what remains of Goto is
only for older computers.)

From: Robert van de Geijn rvdg at cs.utexas.edu

Thank you.  Goto BLAS are no longer maintained.  It moved to the Texas
Advanced Computing Center many years ago.  But Goto has since left
TACC and is now with Microsoft.

May I suggest you look into OpenBLAS or SurvivingGotoBLAS2 instead!
(Don't take this as an endorsement of either.)

On Wed, Mar 28, 2012 at 7:05 AM, Laurence Marks
<L-marks at northwestern.edu> wrote:
> 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

-- 
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