[Wien] lapw1c ERROR on Opteron

[Sorin Lazar]

Dear Prof. Blaha,

I managed to compile successfully the whole package with no errors using 
two different libraries , lapack/blas from the distribution( thanks to your 
tip! ) and using 'acml' which is an Opteron optimized library from AMD.
I run some tests with a simple structure (TiC) which doesn't require 
complex calculation and everything works fine.
When I tried to do some calculation on a simple structure which require 
complex calculation everything (struct. gen, initialization) works fine 
till 'scf'. Lapw1c gives the same error message:
"
Cholesky INFO =             1
  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
"
I tried to compiled with various optimizations and the result is the same. 
I tried to run it on two different operating systems, Suse and Redhat 64 
and I have got the same error message.
I have no idea what else I can do.
I will be very grateful if somebody could help me somehow. If it is useful 
I can set up an account on my machine to have a look.

With regards,
Sorin


At 11:50 2003-11-11 +0100, you wrote:

>When using -llapack_lapw -lblas_lapw, be sure that those libraries have
>been created freshly on your OPTERON. (They are made only the first time
>you call siteconfig, but when siteconfig is interrupted, they might not be
>created properly. So I suggest:
>
>cd $WIENROOT/SRC_lib
>cd lapack_lapw
>make clean    (eventually   rm ../liblapack_lapw.a ?)
>make
>cd ../blas_lapw
>make clean
>make
>
>and than link lapw1 again.
>
>
>Another tipp for the lapw2 problem:
>
> > - I didn't manage to compile lapw2. Below you will find a part of the error
> > message:
> >
> > " pgf90  -o ./lapw2c cputim.o reallocate.o modules.o abc.o  atpar.o c3fft.o
> > charge.o csplit.o dfrad.o d5splt.o dergl.o deter.o diracout.o dvbes1.o
> > errclr.o errflg.o essl.o f7splt.o fermi.o fermi5.o fomai1.o fomai2.o
> > fomai3.o fourir.o fsumai1.o gaunt.o getfft.o gtfnam.o harmon.o ifflim.o
> > inouh.o inth.o kdelta.o l2main.o lapw2.o latgen.o lomain.o mag.o mknam.o
> > notri.o open_helpfile.o outerr.o outp.o outwin.o p3splt.o ph.o psplit.o
> > read_vec.o recfil.o recpr.o rint13.o rotate.o rotdef.o setfft1.o setfft2.o
> > sphbes.o spline.o stern.o sumupfft.o t3j.o t3j0.o vdrho.o xsplt.o
> > ylm.o  -L../SRC_lib -llapack_lapw -lblas_lapw
> > /usr/bin/ld: Warning: alignment 16 of symbol `lo_0_' in modules.o is
> > smaller than 32 in abc.o
>
>Most likely only a warning. Read the compiler manual, the compiler should
>be able to fix these alignment problems.
>
> > ../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0x7cc): In function `dgemm_':
> > : undefined reference to `lsame_'
>
>
>lsame is present in lapack_lapw1.f, thus it is present in -llapack_lapw
>Your linker requires to specify this library twice:
>
>-L../SRC_lib -llapack_lapw -lblas_lapw -llapack_lapw -lblas_lapw
>
>Regards
>
>                                       P.Blaha
>--------------------------------------------------------------------------
>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
>--------------------------------------------------------------------------
>
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