[Wien] Wien2k compilation problem

Sat Nov 29 07:42:35 CET 2008

At least it seems your sequential compilation worked (at least you did 
not say anything).

The error indicates that scalapack (and blacks) libraries cannot be 
found. I guess nobody can help you in this respect.

Either ask your system admistrator,.. if these libraries are installed 
at all (and how one uses them), or install salapack yourself. But this 
will need some expertise....

PS: for lapw0_mpi you don't need scalapack and maybe a linking like

 > 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

But this will not solve lapw1_mpi,...

Vinicius Lara schrieb:
> 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 <mailto: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 <mailto:srocupado at gmail.com>>
>      > Datum:
>      > Thu, 27 Nov 2008 16:09:44 -0200
>      > An:
>      > wien at zeus.theochem.tuwien.ac.at
>     <mailto:wien at zeus.theochem.tuwien.ac.at>
>      >
>      > An:
>      > wien at zeus.theochem.tuwien.ac.at
>     <mailto: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
>     <mailto:blaha at theochem.tuwien.ac.at>    WWW:
>     http://info.tuwien.ac.at/theochem/
>     --------------------------------------------------------------------------
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