This is not really a Wien2k issue, but if you read what configure says it tells you exactly what to do:<div><br></div><div>"<span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">The selected Fortran 90 compiler ifort does not work with the selected Fortran 77 compiler gfortran. Use the environment variables FC and F77 respectively to select compatible Fortran compilers. The check here tests to see if a main program compiled with the Fortran 90 compiler can link with a subroutine compiled with the Fortran 77 compiler."</span></div>
<div><br></div><div>use</div><div>export F77=ifort CC=icc CXX=icc FC=ifort<br style="background-color:rgb(255,255,255)"><br><div class="gmail_quote">On Thu, Apr 18, 2013 at 9:04 AM, wasim raja Mondal <span dir="ltr"><<a href="mailto:wasimr.mondal@gmail.com" target="_blank">wasimr.mondal@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div dir="ltr"><br>
<br>
<div class="gmail_quote">---------- Forwarded message ----------<br>
From: <b class="gmail_sendername">wasim raja Mondal</b> <span dir="ltr"><<a href="mailto:wasimr.mondal@gmail.com" target="_blank">wasimr.mondal@gmail.com</a>></span><br>
Date: Thu, Apr 18, 2013 at 7:33 PM<br>
Subject: Re: [Wien] compilation erroe during installation<br>
To: Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>><br>
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<div>Dear wienuser<br>
<br>
</div>
I have started freshly. I am installing wien2k_12. For that I am installing mpich3.0.3. First I configuring this way in the terminal<br>
<br>
</div>
export FC=ifort<br>
<br>
./configure --prefix= /opt/mpich-3.0.3/mpich-install2>&1 | tee c.txt<br>
<br>
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The path ifort in the bashrc file is <br>
<br>
source /opt/intel/Compiler/11.0/074/bin/intel64/ifortvars_intel64.sh<br>
source /opt/intel/Compiler/11.0/074/bin/intel64/idbvars.sh<br>
source /opt/intel/Compiler/11.0/074/mkl/tools/environment/mklvars64.sh<br>
<br>
</div>
<div><br>
<br>
But this is showing this error<br>
<br>
gnu/4.6.1/../../.. -lgfortran -lm -lquadmath<br>
checking whether gfortran accepts the FLIBS found by autoconf... yes<br>
checking whether gcc links with FLIBS found by autoconf... yes<br>
checking whether Fortran 77 and C objects are compatible... yes<br>
checking for linker for Fortran main program... Use Fortran to link programs<br>
checking for Fortran 77 name mangling... lower uscore<br>
checking for libraries to link Fortran main with C stdio routines... none<br>
checking whether Fortran init will work with C... yes<br>
checking for extension for Fortran 90 programs... unknown!<br>
checking whether the Fortran 90 compiler (ifort ) works... configure: WARNING: installation or configuration problem: Fortran 90 compiler cannot create executables.<br>
checking whether Fortran 90 compiler works with Fortran 77 compiler... configure: WARNING: See config.log for the failed test program and its output.<br>
no<br>
configure: error: The selected Fortran 90 compiler ifort does not work with the selected Fortran 77 compiler gfortran. Use the environment variables FC and F77 respectively to select compatible Fortran compilers. The check here tests to see if a main program
compiled with the Fortran 90 compiler can link with a subroutine compiled with the Fortran 77 compiler.<br>
<br>
<br>
</div>
<div>Please give me some suggestion.<br>
<br>
<br>
</div>
</div>
regards<span><font color="#888888"><br>
</font></span></div>
<span><font color="#888888">wasim<br>
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<div class="gmail_extra"><br>
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<div class="gmail_quote">On Thu, Apr 18, 2013 at 6:34 AM, Gavin Abo <span dir="ltr">
<<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Dear <span><span name="Gavin
Abo">Wasim,<br>
<br>
I don't know, but I can try to help you a little off the mailing list.<br>
<br>
In a terminal, I would do:<br>
<br>
cd </span></span><span><span name="Gavin Abo"><span><span name="Gavin Abo">/opt/intel/11.0/074/mkl/lib/em64t<br>
</span></span>grep vmlsetmode_ *<br>
<br>
Let me know what this returns. I'm expecting to see something like:<br>
<br>
Binary file </span></span><span><span name="Gavin
Abo">libvml.so matches<br>
<br>
or maybe<br>
<br>
Binary file </span></span><span><span name="Gavin
Abo">libmkl_em64t.a matches<br>
<br>
For example, if it returns the libvml.so, you could try adding -lvml to the R_LIB line:<br>
<br>
</span></span><span><span name="Gavin Abo"><span><span name="Gavin Abo">R_LIBS = -lvml -lmkl_lapack -lmkl -lguide</span></span><br>
<br>
By the way, it doesn't matter for sequential, but I'm not sure that your mpi parallel settings are correct.<br>
<br>
If you go to the directory </span></span><span><span name="Gavin Abo"><span><span name="Gavin
Abo"><br>
<br>
/opt/fftw-2.1.5/fftw-install/lib, are the library files called:<br>
<br>
</span></span></span></span><span><span name="Gavin
Abo"><span><span name="Gavin Abo"><span><span name="Gavin Abo">libfftw2.1.5_mpi.a and libftw2.1.5.a, which correspond to
</span></span></span></span></span></span><span><span name="Gavin Abo"><span><span name="Gavin Abo"><span><span name="Gavin
Abo"><span><span name="Gavin Abo">-lfftw2.1.5_mpi and -lftw2.1.5, respectively.<br>
<br>
Did you install with custom file names? If so, you might be missing a second "f" in "</span></span></span></span></span></span></span></span><span><span name="Gavin Abo"><span><span name="Gavin Abo"><span><span name="Gavin
Abo"><span><span name="Gavin Abo"><span><span name="Gavin Abo"><span><span name="Gavin Abo"><span><span name="Gavin
Abo"><span><span name="Gavin Abo">-lftw2.1.5</span></span></span></span></span></span></span></span>".
I believe the default file names are:<br>
<br>
libfftw_mpi.a and libfftw.a, which correspond to -lfftw_mpi and -lfftw.<br>
<br>
As you can see, the shorthand linker notation in obtained by adding the dash "-" in front, changing "lib" to "l" and dropping the extension (in this case ".a").<br>
</span></span><br>
Kind Regards,<br>
<br>
</span></span></span></span>Gavin<br>
<br>
</span></span>
<div>
<div>On 4/17/2013 1:32 PM, wasim raja Mondal wrote:<br>
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<div><span><span name="Gavin Abo"><br>
Dear Gavin<br>
<br>
</span></span></div>
<span><span name="Gavin Abo"> Thanks for your reply. I am giving the details of the Makefile of the SRC_lapw file.<br>
<br>
SUFFIXES: .F<br>
.SUFFIXES: .F90<br>
SHELL = /bin/sh<br>
FC = ifort<br>
MPF = mpif90<br>
CC = cc<br>
FOPT = -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback<br>
FPOPT = $(FOPT) -DFFTW2<br>
DParallel = '-DParallel'<br>
FGEN = $(PARALLEL)<br>
LDFLAGS = $(FOPT) -L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static<br>
R_LIBS = -lmkl_lapack -lmkl -lguide<br>
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)<br>
<br>
S_EXECNAME = lapw0<br>
P_EXECNAME = lapw0_mpi<br>
<br>
<br>
<br>
</span></span></div>
<span><span name="Gavin Abo">WIth this when I am compiling SRC_lapw i am facing the same error. But with no gfortran error<br>
<br>
<br>
W2kinit.o: In function `w2kinit_':<br>
W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_'<br>
make[1]: *** [lapw0] Error 1<br>
make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'<br>
make: *** [seq] Error 2<br>
<br>
<br>
</span></span></div>
<span><span name="Gavin Abo">As it was suggested in the previous mail, my mkl_vml.f file is given below<br>
<br>
/opt/intel/Compiler/11.0/074/mkl/include/<a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a><br>
<br>
<br>
<br>
</span></span></div>
<span><span name="Gavin Abo">Please give me some suggestion.<br>
<br>
<br>
</span></span></div>
<span><span name="Gavin Abo">Regards<br>
</span></span></div>
<span><span name="Gavin Abo">wasim<br>
</span></span>
<div>
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<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">On Wed, Apr 17, 2013 at 8:39 PM, Gavin Abo <span dir="ltr">
<<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<div>Looks like you are using Wien2k 12.1.<br>
<br>
Sequential Build<br>
<br>
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
<span>the patches to vresp.F </span>
<div>and <span>fft_modules.F for the fftpack </span>[<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html</a>].<br>
<br>
b) Your sequential settings seem to be okay assuming you are using ifort and mkl 11.0.074 [<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012160.html" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012160.html</a>].
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 "<a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a>"
[<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05385.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05385.html</a>].<br>
<br>
MPI Parallel Build<br>
<br>
c) As Prof. Blaha has said previously on the mailing list:<br>
<br>
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.
<br>
<br>
If you have the necessary hardware described in c):<br>
<br>
d) You should be using -DFFTW2, not -DFFTW3, in FPOPT and the path and library in RP_LIBS for fftw 2.1.5.<br>
<br>
e) For fftw 2.1.5, I assume you have applied the additional fix to fft_modules.F [<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018007.html" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018007.html</a>].<br>
<br>
f) Regarding "gfortran: error: unrecognized option", you need to recompile mpich-3.0.3 with ifort instead of gfortran.
</div>
<div><br>
On 4/17/2013 12:19 AM, wasim raja Mondal wrote:<br>
</div>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>
<div>Dear wien2k developer<br>
<br>
</div>
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.<br>
<br>
ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c ykav.f<br>
</div>
...
<div><br>
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<br>
W2kinit.o: In function `w2kinit_':<br>
W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_'<br>
make[1]: *** [lapw0] Error 1<br>
make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'<br>
make: *** [seq] Error 2<br>
make: *** No rule to make target `complex'. Stop.<br>
if [ -f .sequential ]; then \<br>
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; \<br>
fi<br>
touch .parallel<br>
make PARALLEL='-DParallel' lapw0_mpi \<br>
FORT=mpif90 FFLAGS=' -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -DFFTW3 '-DParallel''<br>
make[1]: Entering directory `/home/naushad/attem_install/SRC_lapw0'<br>
mpif90 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -DFFTW3 -DParallel -c modules.F<br>
gfortran: error: unrecognized option ‘-prec_div’<br>
gfortran: error: unrecognized option ‘-pc80’<br>
gfortran: error: unrecognized option ‘-pad’<br>
gfortran: error: unrecognized option ‘-align’<br>
gfortran: error: unrecognized option ‘-traceback’<br>
make[1]: *** [modules.o] Error 1<br>
make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'<br>
make: *** [para] Error 2<br>
<br>
</div>
</div>
<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
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