[Wien] Wien2k compilation problem

Fri Nov 28 21:13:24 CET 2008

Hi Prof.

Made the changes you mentioned on the options.
Now I getting the following error:

mpif90 -o lapw0_mpi cputim.o modules.o reallocate.o  ainv.o am05v2.o b88.o
blyp.o brj.o charg2.o  charg3.o  charge.o chfac.o chslv.o corgga.o
corpbe_tpss.o cub_xc_back.o  corlsd.o drho.o dfxhpbe.o dfxtpss.o dylm.o
efg.o energy.o  epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o
exch17.o  exrevpbe.o fithi.o fxhpbe.o fx_tpss.o gbass.o gcor.o gea.o
geaex.o getfft.o getff1.o gpoint.o grans.o gtfnam.o hcth.o  ifflim.o kcis.o
lapw0.o latgen.o multfc.o multsu.o  outerr.o pbea.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_tpss.o sogga.o sphbes.o spline.o  srolyl.o stern.o sumfac.o suml.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 gpointm.o -L../SRC_lib
-xlic_lib=sunperf -llapack_lapw -llapack_lapw -L/opt/local/lib -lscalapack.a
-lblacsCinit_MPI-SUN4SOL2-0.a -lblacsF77init_MPI-SUN4SOL2-0.a
-lblacs_MPI-SUN4SOL2-0.a
ld: fatal: library -lscalapack.a: not found
ld: fatal: library -lblacsCinit_MPI-SUN4SOL2-0.a: not found
ld: fatal: library -lblacsF77init_MPI-SUN4SOL2-0.a: not found
ld: fatal: library -lblacs_MPI-SUN4SOL2-0.a: not found
ld: fatal: File processing errors. No output written to lapw0_mpi
*** Error code 1
make: Fatal error: Command failed for target `lapw0_mpi'
Current working directory /export/home/grid-user-01/wien2k_08/SRC_lapw0
*** Error code 1
make: Fatal error: Command failed for target `para'

I have already copied the libs to the SRC_lib, changed the LD_LIBRARY_PATH
to the /opt/local/lib and it didn't pass.
Is there any suggestion ?
Thank you.

On Fri, Nov 28, 2008 at 5:57 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> The problem in SRC_tetra was already discussed in the mailing list.
> Just add a "&" in the corresponding line.
>
> The error in SRC_lapw2 is due to a problem with your OPTIONS.
>
> make TYPE='REAL' TYPE_COMMENT='\!_REAL' \
>   ./lapw2 FORT=f90 -m64 FFLAGS=' -m64 -dalign -O3 -free'
> make: Warning: Ignoring DistributedMake -m option
> cc -m64 -c cputim.c
> f90  -c reallocate.f
> modules.F: REAL version extracted
> f90  -c modules_tmp_.F
> MODULE param
> ^
> "modules_tmp_.F", Line = 1, Column = 1: ERROR: The characters found in the
> label field are not valid.
>
> It does not recognize the -m option, thus ignores all other options as
> well.
> Then it complains in modules.F that there is a character in the first line,
> because it does not get the -free option during compilation.
>
> On the other hand, your mpi-compiler (mpif90) recognizes the -m64 switch,
> thus it
> compiles properly with all desired options:
>
> mpif90 -m64 -dalign -O3 -free -DParallel -c modules_tmp_.F
> mv modules_tmp_.o modules.o
> ....
>
> but fails during linking, since the cputim.o file is not 64bit:
> ld: fatal: file cputim.o: wrong ELF class: ELFCLASS64
>
> Just "read" the  messages your compiler gives.
>
> The options on our SUN-Solaris system are (note the details for cc and
> LDFLAGS):
> FC = f90
> MPF = mpif90
> CC = cc -xarch=amd64
> FOPT =  -m64 -xtarget=opteron -O5 -free -dalign
> FPOPT =  -m64 -xtarget=opteron -O5 -free -dalign
> DParallel = '-DParallel'
> FGEN = $(PARALLEL)
> LDFLAGS = -L../SRC_lib -m64 -xlic_lib=sunperf
> R_LIBS = -llapack_lapw
> C_LIBS = $(R_LIBS)
> RP_LIBS =  $(R_LIBS) -L/opt/local/lib -lscalapack
> -lblacsCinit_MPI-SUN4SOL2-0 -lblacsF77init_MPI-SUN4SOL2
> -0 -lblacs_MPI-SUN4SOL2-0
> CP_LIBS = $(RP_LIBS)
>
>  ------------------------------------------------------------------------
> >
> > Betreff:
> > Wien2k compilation problem.
> > Von:
> > "Vinicius Lara" <srocupado at gmail.com>
> > Datum:
> > Thu, 27 Nov 2008 16:09:44 -0200
> > An:
> > wien at zeus.theochem.tuwien.ac.at
> >
> > An:
> > wien at zeus.theochem.tuwien.ac.at
> >
> >
> > Hello there,
> >
> > I'm getting some problems during the compilation over the siteconfig.
> >
> > We are using the following specs:
> >
> > Soft:
> > Sun Studio 12 (f90)
> > Sun Cluster Tools 8.1 (mpif90)
> > AMD Acml 4.1.0
> >
> > Hard:
> > AMD Opteron 2.2Ghz.
> > 2 x Sun Fire  x41000 blade.
> >
> >
> > The compilation itself goes well until we reach the modules.F from the
> > SRC_lapw2 and SRC_tetra.
> >  >From there on it totally unrecognizes the sintax of the file.
> > Any help is appreciated.
> >
> >
> > Thanks in advance.
> > Vinicius L.
> >
> >
> >
>
> --
>
>                                       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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>
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