[Wien] The correct choice of mkl libraries to compile wien2k

Fri May 22 22:14:34 CEST 2015

Dear Gavin, is I fixed my mistake and now it is works. Thanks a lot. But
now I still have another issue, I am trying to use the init_lapw with -bath
key, like this:
init_lapw -b -vxc 13 -ecut -6.0 -rkmax 7.0 -numk 1000. The last switch is
about kgen program. Then I got that message:

LSTART ENDS
WARNING: R0=0.000100 for atom   -1 Z= 83.00 too big. Use 0.00005
WARNING: R0=0.000100 for atom   -2 Z= 53.00 too big. Use 0.00005
WARNING: R0=0.000100 for atom   -3 Z= 53.00 too big. Use 0.00005
>   inputfiles prepared (16:59:41)
 inputfiles prepared
 next is kgen
kgen XML parse exception: <unknown>:1:1: syntax error

So, I change the comand to kgen kgen.def and I got the same error message:

[nilton at bodesking case]$ kgen kgen.def << OEF
> -numk 500
> OEF
kgen XML parse exception: <unknown>:1:1: syntax error

This show me the problem is in kgen.
Any  clue?
Thanks in  advance,
Nilton

2015-05-21 19:07 GMT-03:00 Gavin Abo <gsabo at crimson.ua.edu>:

>  Regarding the error:
>
> atpar_tmp_.F:(.text+0x157e): undefined reference to `outwinb_'
>
> It looks like you are missing the outwinb object file (outwinb.o) in the
> link stage.
>
> Check in the SRC_lapw1 directory.  Do you have outwinb.f?  After you
> compile, does it create outwinb.o?
>
>
> On 5/21/2015 12:42 PM, Nilton wrote:
>
> Dear Gavin, first of all, thanks a lot for the help. I follow yours
> suggestions and this is the config of Makefile for lapw1 (please, just look
> at R_LIBS):
>
>  SHELL = /bin/sh
> FC = ifort
> MPF = mpif90
> CC = cc
> FOPT =  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
> -I$(MKLROOT)/include/intel64/lp64 -I$(MKLROOT)/include
> FPOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
> DParallel = '-DParallel'
> FGEN = $(PARALLEL)
> LDFLAGS = $(FOPT) -L$(MKLROOT)/lib/intel64 -static -pthread
> R_LIBS = $(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a
> $(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a
> $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group
> $(MKLROOT)/lib/intel64/libmkl_cdft_core.a
> $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a
> $(MKLROOT)/lib/intel64/libmkl_intel_thread.a
> $(MKLROOT)/lib/intel64/libmkl_core.a
> $(MKLROOT)/lib/intel64/libmkl_blacs_lp64.a -Wl,--end-group -openmp
> -lpthread -lm
> C_LIBS = $(R_LIBS)
> RP_LIBS =  /usr/local/fftw/lib/libfftw_mpi.a /usr/local/fftw/lib/libfftw.a
> /home/nilton/mpich-1.2.7p1/lib/libmpich.a $(R_LIBS)
> CP_LIBS = $(RP_LIBS)
>
>  And this is the erros I got at final of compilation:
>
>  ifort  -o ./lapw1 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 dsyr2m.o dsyrb4.o dsyrb5l.o dsyrdt4.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
> 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 zher2m.o jacdavblock.o make_albl.o global2local.o par_syrk.o
> my_dsygst.o refblas_dtrsm.o seclit_par.o pdsyevx17.o pdstebz17.o
> pdgetri_my.o pzgetri_my.o W2kutils.o W2kinit.o -FR -mp1 -w -prec_div -pc80
> -pad -ip -DINTEL_VML -traceback
> -I/opt/intel/composerxe-2011.2.137/mkl/include/intel64/lp64
> -I/opt/intel/composerxe-2011.2.137/mkl/include
> -L/opt/intel/composerxe-2011.2.137/mkl/lib/intel64 -static -pthread
> /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_blas95_lp64.a
> /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_lapack95_lp64.a
> /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_scalapack_lp64.a
> -Wl,--start-group
> /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_cdft_core.a
> /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_intel_lp64.a
> /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_intel_thread.a
> /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a
> /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_blacs_lp64.a
> -Wl,--end-group -openmp -lpthread -lm
> atpar.o: In function `atpar_':
> atpar_tmp_.F:(.text+0x157e): undefined reference to `outwinb_'
> atpar_tmp_.F:(.text+0x19fa): undefined reference to `outwinb_'
> atpar_tmp_.F:(.text+0x1fc0): undefined reference to `outwinb_'
> atpar_tmp_.F:(.text+0x3a15): undefined reference to `outwinb_'
> inilpw.o: In function `inilpw_':
> inilpw.f:(.text+0x4e7): undefined reference to `find_nloat_'
> inilpw.f:(.text+0x18f1): undefined reference to `symmrot_'
> select.o: In function `select_':
> select.f:(.text+0x28a): undefined reference to `outwinb_'
> select.f:(.text+0x375): undefined reference to `outwinb_'
> select.f:(.text+0x48c): undefined reference to `outwinb_'
> select.f:(.text+0x630): undefined reference to `outwinb_'
> select.f:(.text+0x6f1): undefined reference to `outwinb_'
> select.o:select.f:(.text+0x7d1): more undefined references to `outwinb_'
> follow
> make[1]: ** [lapw1] Erro 1
> make[1]: Saindo do diretório `/home/nilton/wien2k_14.2/SRC_lapw1'
> make: ** [real] Erro 2
>
>  As you can see above the problem is in the link stage. Curiously, the
> Makefile works very well on wien2k_10.1
>
> 2015-05-20 20:37 GMT-03:00 Gavin Abo <gsabo at crimson.ua.edu>:
>
>>  Sorry, there is a mistake in my previous post. The "-Wl,--end-group"
>> should go after libmkl_core.a.  The corrected settings are given below:
>>
>> current:R_LIBS:$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a
>> -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a
>> $(MKLROOT)/lib/intel64/libmkl_intel_thread.a
>> $(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -openmp -lpthread
>> -lm
>>
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>>
>
>
>  --
> Nilton S. Dantas
> Diretor do Núcleo de Inovação Tecnológica
> Universidade Estadual de Feira de Santana
> Departamento de Ciências Exatas
> Área de Informática
> Av. Transnordestina, S/N, Bairro Novo Horizonte
> CEP 44036900 - Feira de Santana, Bahia, Brasil
> Tel./Fax +55 75 31618086
> http://www2.ecomp.uefs.br/ <http://www.uefs.br/portal>
>
>
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>

-- 
Nilton S. Dantas
Diretor do Núcleo de Inovação Tecnológica
Universidade Estadual de Feira de Santana
Departamento de Ciências Exatas
Área de Informática
Av. Transnordestina, S/N, Bairro Novo Horizonte
CEP 44036900 - Feira de Santana, Bahia, Brasil
Tel./Fax +55 75 31618086
http://www2.ecomp.uefs.br/ <http://www.uefs.br/portal>
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