[Wien] lapw1c ERROR on Opteron

[Sorin Lazar]

Dear Prof. Blaha and Kevin,

The test  case which I used  is very simple and I have already calculated a 
few times on another machine. I have 2GB of memory and 3Gb of swap. There 
is no problem with the "limits".

-       I have used lapack_lapw and blas_lapw which come with wien2k 
distribution.
         Any suggestion for some libraries for this specific system 
(Opteron 64bits) will be highly appreciated.

The flags:
  O   Compiler options:        -Mfreeform -O1 -Kieee -tp k8-64
      L   Linker Flags:            -L../SRC_lib
      P   Preprocessor flags       '-DParallel'
      R   R_LIB (LAPACK+BLAS):     -llapack_lapw -lblas_lapw

I have compiled also without any optimization with the same result.
On the other hand I have compiled wien2k with PGI on an Athlon system 
without any problem but I have used that atlas_blas library optimized for 
Athlon.

- 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
/usr/bin/ld: Warning: alignment 16 of symbol `lo_0_' in modules.o is 
smaller than 32 in atpar.o
/usr/bin/ld: Warning: alignment 16 of symbol `lo_0_' in modules.o is 
smaller than 32 in csplit.o
/usr/bin/ld: Warning: alignment 16 of symbol `lo_0_' in modules.o is 
smaller than 32 in d5splt.o
/usr/bin/ld: Warning: alignment 16 of symbol `lo_0_' in modules.o is 
smaller than 32 in fomai1.o
/usr/bin/ld: Warning: alignment 16 of symbol `lo_0_' in modules.o is 
smaller than 32 in l2main.o
/usr/bin/ld: Warning: alignment 16 of symbol `lo_0_' in modules.o is 
smaller than 32 in lomain.o
/usr/bin/ld: Warning: alignment 16 of symbol `lo_0_' in modules.o is 
smaller than 32 in p3splt.o
/usr/bin/ld: Warning: alignment 16 of symbol `lo_0_' in modules.o is 
smaller than 32 in read_vec.o
/usr/bin/ld: Warning: alignment 16 of symbol `lo_0_' in modules.o is 
smaller than 32 in xsplt.o
../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0x7cc): In function `dgemm_':
: undefined reference to `lsame_'
../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0x7ea): In function `dgemm_':
: undefined reference to `lsame_'
../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0x895): In function `dgemm_':
: undefined reference to `lsame_'
../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0x8b5): In function `dgemm_':
: undefined reference to `lsame_'
../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0x8f2): In function `dgemm_':
: undefined reference to `lsame_'
../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0x912): more undefined 
references to `lsame_' follow
../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0xa2e): In function `dgemm_':
: undefined reference to `xerbla_'
../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0x12e2): In function `dgemv_':
: undefined reference to `lsame_'
../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0x1302): In function `dgemv_':
...............................

If somebody who was successful in compiling wien2k on an Opteron system 
have a tip or a   good combination (libraries + compiler flags) please let 
me know.

With many thanks,
Sorin



At 17:24 2003-11-10 +0100, you wrote:

> > I have just compiled Wien2k on a new machine which is dual Opteron
> > processor with PGI and SuSE linux 8.2 .  There are some errors in various
> > programs but I was interested in lapw1 which was successfully compiled .
> > When I tried to use it after a while I have got the following error 
> message :
> >   "Cholesky INFO =
> > 'SECLR4' - POTRF (Scalapack/LAPACK) failed
> >
> > What is the possible reason for this error?
>
>Many reasons are possible. System: memory ?, "limits", swap space ?
>Compiler:
>a) Which blas/lapack did you use ?
>    I think to remember that the pgi compiler once had problems with the
>    numerical accuracy. A special compiler option was necessary.
>    Try without optimization or with other flags.
>
>
>b) An input error. For instance when you specify the same atom twice in
>    case.struct
>
>                                       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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