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

Fri May 22 00:07:10 CEST 2015

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 
> <mailto: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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