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<title>Re: [Wien] compilation erroe during installation</title>
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<div class="moz-cite-prefix">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
style="font-size:12.0pt;font-family:"Times New
Roman","serif";
mso-fareast-font-family:"Times New
Roman";mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA">the patches to vresp.F </span>
<div class="moz-cite-prefix">
<link rel="File-List"
href="file:///C:%5CUsers%5CGAVINA%7E1%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_filelist.xml">
<link rel="themeData"
href="file:///C:%5CUsers%5CGAVINA%7E1%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_themedata.thmx">
<link rel="colorSchemeMapping"
href="file:///C:%5CUsers%5CGAVINA%7E1%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_colorschememapping.xml">
and <span style="font-size:12.0pt;font-family:"Times New
Roman","serif";
mso-fareast-font-family:"Times New
Roman";mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA">fft_modules.F for the fftpack </span>
<link rel="File-List"
href="file:///C:%5CUsers%5CGAVINA%7E1%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_filelist.xml">
<link rel="themeData"
href="file:///C:%5CUsers%5CGAVINA%7E1%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_themedata.thmx">
<link rel="colorSchemeMapping"
href="file:///C:%5CUsers%5CGAVINA%7E1%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_colorschememapping.xml">
[<a class="moz-txt-link-freetext"
href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html">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 class="moz-txt-link-freetext"
href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012160.html">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 "mkl_vml.fi" [<a
class="moz-txt-link-freetext"
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05385.html">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 class="moz-txt-link-freetext"
href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018007.html">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>
<br>
On 4/17/2013 12:19 AM, wasim raja Mondal wrote:<br>
</div>
<blockquote
cite="mid:CAGfip2VMfPEZenPyRGtcUpHaN0+u4dqgC47U5z8QonwR6ktYoQ@mail.gmail.com"
type="cite">
<div dir="ltr">
<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>
...<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>
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