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

[Nilton]

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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