Dear Gavin, more one time, thanks a lot for the great help. Yes, I am using rocks and I didn't knew about the kgen.py. I fix the problem in a soft way: I change the line 494 in init_lapw to kgen_lapw, where kgen_lapw is a soft link to kgen. It's works very well. Best regards, Nilton
2015-05-22 22:41 GMT-03:00 Gavin Abo <gs...@crimson.ua.edu>: > Regarding "WARNING: R0=0.000100 for atom -1 Z= 83.00 too big. Use > 0.00005", if you want to remove this warning, create/load and save > case.struct with StructGen so that it generates R0=0.00005000 for Atom 1 or > you could edit case.struct in a text editor and change R0=0.00010000 to > R0=0.00005000 for Atom 1 (note: Make sure you maintain the same number of > digits; so use for example 0.00005000 and not 0.00005.). > > Regarding "kgen XML parse exception: <unknown>:1:1: syntax error", I think > you might be using a Rocks cluster that has a python file called kgen.py [ > https://searchcode.com/codesearch/view/96513148/ ]. So I think the error > might be because it is running kgen.py instead of the kgen executable of > WIEN2k. Talk to the administrator of your cluster, maybe they can rename > kgen.py to something else. If they will not do that, then changing the > WIEN2k kgen filename, using a symbolic link to WIEN2k kgen, or specifying > the full path to the WIEN2k kgen executable might be other ways in which to > solve the problem. > > > On 5/22/2015 2:14 PM, Nilton wrote: > > 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@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 <gs...@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 <gs...@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 >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >>> >> >> >> -- >> 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 <%2B55%2075%2031618086> >> http://www2.ecomp.uefs.br/ <http://www.uefs.br/portal> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > > > -- > 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> > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- 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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