Dear Gavin Thanks for your reply. I am giving the details of the Makefile of the SRC_lapw file.
SUFFIXES: .F .SUFFIXES: .F90 SHELL = /bin/sh FC = ifort MPF = mpif90 CC = cc FOPT = -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback FPOPT = $(FOPT) -DFFTW2 DParallel = '-DParallel' FGEN = $(PARALLEL) LDFLAGS = $(FOPT) -L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static R_LIBS = -lmkl_lapack -lmkl -lguide RP_LIBS = -lmkl_scalapack -lmkl_blacs_lp64 -L/opt/fftw-2.1.5/fftw-install/lib -lfftw2.1.5_mpi -lftw2.1.5 $(R_LIBS) S_EXECNAME = lapw0 P_EXECNAME = lapw0_mpi WIth this when I am compiling SRC_lapw i am facing the same error. But with no gfortran error W2kinit.o: In function `w2kinit_': W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_' make[1]: *** [lapw0] Error 1 make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0' make: *** [seq] Error 2 As it was suggested in the previous mail, my mkl_vml.f file is given below /opt/intel/Compiler/11.0/074/mkl/include/mkl_vml.fi Please give me some suggestion. Regards wasim On Wed, Apr 17, 2013 at 8:39 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > Looks like you are using Wien2k 12.1. > > Sequential Build > > a) I see no "-DFFTW2" in your compiler options and "-lfftw" in your R_LIB > for fftw 2.1.5. So I assume you have used the patches to vresp.F > and fft_modules.F for the fftpack [ > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html > ]. > > b) Your sequential settings seem to be okay assuming you are using ifort > and mkl 11.0.074 [ > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012160.html]. > Regarding "undefined reference to `vmlsetmode_'", I don't know why you are > getting this error. My guess is it might be an environmental setting > problem with a missing path for the mkl include directory containing " > mkl_vml.fi" [ > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05385.html > ]. > > MPI Parallel Build > > c) As Prof. Blaha has said previously on the mailing list: > > Once you installed and can run the sequential version, you can go on with > the mpi-version. But note: it makes sense only if you have a larger cluster > with infiniband network, or a "super-server" with shared memory and at > least 8 cores). We have a k-point parallel version, which does not need > mpi, but is perfect for a small cluster with a common NFS filesystem. > > If you have the necessary hardware described in c): > > d) You should be using -DFFTW2, not -DFFTW3, in FPOPT and the path and > library in RP_LIBS for fftw 2.1.5. > > e) For fftw 2.1.5, I assume you have applied the additional fix to > fft_modules.F [ > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018007.html > ]. > > f) Regarding "gfortran: error: unrecognized option", you need to recompile > mpich-3.0.3 with ifort instead of gfortran. > > On 4/17/2013 12:19 AM, wasim raja Mondal wrote: > > Dear wien2k developer > > I am installing wien2k in ubuntu 11.0 operating system. I chose ifort > and cc compiler. I have given also installed mpich-3.0.3 and fftw 2.1.5 in > the system. I have compiled all the program and check the error message in > compile.msg for each program. I have found error in 12 SRC_* programe and > other programe are successfully installed. For example I giving one error > file given below in the SRC_lapwo programme... please help me. > > ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c > ykav.f > ... > > ifort -o lapw0 cputim.o modules.o fftpack_helpers.o fft_modules.o > reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o > charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o > cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o > energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o > fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o > getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o htbs.o > ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o > pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o > readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o > rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o > sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o > spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o th1.o th2.o vpw91.o > vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o > vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o > ylm.o W2kutils.o W2kinit.o vx_screened.o lyp.o vwn5.o -FR -mp1 -w > -prec_div -pc80 -pad -align -DINTEL_VML -traceback > -L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static -lmkl_lapack -lmkl > -lguide > W2kinit.o: In function `w2kinit_': > W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_' > make[1]: *** [lapw0] Error 1 > make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0' > make: *** [seq] Error 2 > make: *** No rule to make target `complex'. Stop. > if [ -f .sequential ]; then \ > rm -f .sequential modules.o fft_modules.o reallocate.o energy.o > getff1.o getfft.o gtfnam.o lapw0.o rean0.o rean3.o rean4.o setff1.o > setff2.o setfft.o xcpot1.o xcpot3.o eramps.o W2kinit.o *.mod; \ > fi > touch .parallel > make PARALLEL='-DParallel' lapw0_mpi \ > FORT=mpif90 FFLAGS=' -FR -mp1 -w -prec_div -pc80 -pad -align > -DINTEL_VML -traceback -DFFTW3 '-DParallel'' > make[1]: Entering directory `/home/naushad/attem_install/SRC_lapw0' > mpif90 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback > -DFFTW3 -DParallel -c modules.F > gfortran: error: unrecognized option ‘-prec_div’ > gfortran: error: unrecognized option ‘-pc80’ > gfortran: error: unrecognized option ‘-pad’ > gfortran: error: unrecognized option ‘-align’ > gfortran: error: unrecognized option ‘-traceback’ > make[1]: *** [modules.o] Error 1 > make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0' > make: *** [para] Error 2 > > > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > > > _______________________________________________ > 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 > >
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