[Wien] compilation erroe during installation
wasim raja Mondal
wasimr.mondal at gmail.com
Wed Apr 17 21:32:52 CEST 2013
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 <gsabo at 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
>
>
>
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