[Wien] COMPILER OPTIONS??

[Nandan Tandon]

Dear Shunli,

I have tried to compile WIEN2k using the following options. 

computer: 	1.5 GHz Itanium 2 16 processor SGI Altix 3700 
Compiler:  	efc7.1: the Intel Fortran Compiler for Itanium
Libs:           MKL 6.1 and SCALAPACK

I have installed the BLACS and SCALAPACK libraries available on
www.netlib.com and compiled it on my machine.


current:FOPT:-FR -mp -w -O2
current:FPOPT:-FR -mp -w -O2
current:LDFLAGS:-L../SRC_lib -Vaxlib -openmp
current:DPARALLEL:'-DParallel'
current:R_LIBS:-llapack_lapw -lblas_lapw -llapack_lapw -lblas_lapw -lguide
-lpthread
current:RP_LIBS:-lmpi -L/opt/intel/mkl61/lib/64 -lmkl
-L/home/anjali/wien2k/SCALAPACK -lscalapack
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_


But i still get one error in lapw1 compile.msg as follows:


/opt/intel/compiler70/ia64/bin/efc  -o ./lapw1_mpi abc.o atpar.o bandv1.o
calkpt.o cbcomb.o coors.o cputim.o dblr2k.o dgeqrl.o dgewy.o dgewyg.o
dlbrfg.o dsbein1.o dscgst.o dstebz2.o dsyevx2.o dsymm2.o dsyr2m.o dsyrb4.o
dsyrb5l.o dsyrdt4.o dsytrd2.o dsywyv.o dsyxev4.o dvbes1.o eisps.o errclr.o
errflg.o forfhs.o gaunt1.o gaunt2.o gbass.o gtfnam.o hamilt.o hns.o horb.o
inikpt.o inilpw.o lapw1.o latgen.o lmsort.o locdef.o lohns.o lopw.o
matmm.o modules.o nn.o outerr.o outwin.o pdsyevx16.o prtkpt.o prtres.o
pzheevx16.o rdswar.o rint13.o rotate.o rotdef.o seclit.o seclr4.o seclr5.o
select.o service.o setkpt.o setwar.o sphbes.o stern.o
tapewf.o ustphx.o vectf.o warpin.o wfpnt.o wfpnt1.o ylm.o zhcgst.o
zheevx2.o zhemm2.o zher2m.o zhetrd2.o pdsyr2m.o pzher2m.o
-L../SRC_lib -Vaxlib -openmp -llapack_lapw -lblas_lapw -llapack_lapw
-lblas_lapw -lguide -lpthread -lmpi -L/opt/intel/mkl61/lib/64 -lmkl
-L/home/anjali/wien2k/SCALAPACK -lscalapack 
modules.o: In function `parallel$$init_parallel_':
modules.o(.text+0x212): undefined reference to `sl_init_'
modules.o: In function `parallel$$init_parallelmatrices_':
modules.o(.text+0x2b2): undefined reference to `blacs_gridinfo_'
modules.o(.text+0x6c2): undefined reference to `sl_init_'
modules.o(.text+0x702): undefined reference to `blacs_gridinfo_'
make[1]: *** [lapw1_mpi] Error 1
make[1]: Leaving directory
`/home/anjali/wien2k/para_new_source/new_source/SRC_lapw1'
make: *** [rp] Error 2
if [ -f .real ]; then \
   rm -f .real calkpt.o hamilt.o hns.o horb.o modules.o seclit.o seclr4.o
seclr5.o tapewf.o ustphx.o wfpnt.o wfpnt1.o param.inc; \
fi



sl_init_.f & blacs_gridinfo_.c are subroutines in SCALAPACK and BLACS
respectively.


Please let me know if you can suggest some solution to get rid of the
errors.

Thank you in advance.

Nandan Tandon.




On Tue, 20 Apr 2004, Shunli Shang wrote:

> Dear Nandan,
> 
> You can try GOTO's library, at present the new GOTO's lib for Itanium2 can
> give the correct result.
> 
> I made a new test for the new GOTO's lib for the following Itanium2
> processor:
> Computer:             SGI Altix 3700 system (Intel Itanium2 CPU: 1.3GHz)
> Operating system:  RedHat Linux
> Compiler:              efc7.1: the Intel Fortran Compiler for Itanium
> Libs:                     GOTO' lib for BLAS and MKL 6.0 for LAPACK.
> 
> Options to compile WIEN2K:
>      O:    -FR -mp -w -O2
>      L:    -L../SRC_lib -Vaxlib -openmp
>      P:    '-DParallel'
>      R:
>    /home/shang819/wien2kgoto/SRC_lib/libgoto_it2p-r0.94.so -llapack_lapw
> 
> Test conditions:    THREADS=1, Single CPU.
> Test results shown in the test_case.output1 file:
> Maximum WALL clock time:    213.7   sec
> Maximum CPU time:           2177.6 (should be 217.776 sec)
> 
> Best regards,
> Shunli Shang
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 

******************************************************************************
Nandan Tandon
Research Student
Department of Physics,
University of Pune
Pune-411007                             Tel.(O)5692678 ext 426
MAHARASHTRA, INDIA.                     
******************************************************************************