[Wien] SCF run problem
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
[Wien] SCF run problem
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
[Wien] SCF run problem
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 r...@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
[Wien] SCF Run problem
?I am running wien2k_11version on a computer of type Intel(R) Core(TM) 2 Duo with operating system Ubuntu 10.04 LTS, gfortran compiler and GotoBlas2-1.13 After sucessful initialize calculation, the SCF calculation is not running, and that isshowing ?error like as hup: Command not found. /home/nehra/WIEN2k/lapw0: Command not found. stop error So please help me. -- Jagdish Nehra Research Scholar Department of Physics Mohan Lal Sukhadia University Udaipur 313001 (Raj.) Mob. 09799142333
[Wien] SCF Run problem
hup: Command not found.- Message is not a problem, ignore this [1] /home/nehra/WIEN2k/lapw0: Command not found.- lapw0 may need compiled or recompiled, check for no errors (cat $WIENROOT/SRC_lapw0/compile.msg; cat case_folder_path/*.error) [2] [1] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016371.html [2] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-July/011763.html On 3/25/2012 7:25 AM, Jagdish Nehra wrote: I am running wien2k_11version on a computer of type Intel(R) Core(TM) 2 Duo with operating system Ubuntu 10.04 LTS, gfortran compiler and GotoBlas2-1.13 After sucessful initialize calculation, the SCF calculation is not running, and that isshowing error like as hup: Command not found. /home/nehra/WIEN2k/lapw0: Command not found. stop error So please help me. -- 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
