[Wien] Wien2k 13 installation without FFTW3
michel at if.usp.br
michel at if.usp.br
Fri Jun 28 19:06:08 CEST 2013
Dear professor Blaha,
Thank you for your reply. I don't remember exactly what I did. Here is
my OPTIONS file:
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-I/opt/intel/mkl/10.2.5.035/include
-I/opt/intel/impi/4.0.0.028/intel64/include
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-I/opt/intel/mkl/10.2.5.035/include/em64t/lp64
current:FFTW_OPT:-DFFTW2 -I/data1/fftw2/include
current:FFTW_LIBS:-lfftw_mpi -lfftw -L/data1/fftw2/lib
current:LDFLAGS:-L/opt/intel/mkl/10.2.5.035/lib/em64t -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-L/opt/intel/mkl/10.2.5.035/lib/em64t -lmkl_cdft_core
-lmkl_blacs_intelmpi_lp64 -lmkl_lapack95_lp64 -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -openmp -lpthread
-L/opt/intel/mkl/10.1.3.027/lib/em64t
current:RP_LIBS:-L/opt/intel/mkl/10.2.5.035/lib/em64t
-lmkl_blas95_lp64 -lmkl_lapack95_lp64 -lmkl_scalapack_lp64
-lmkl_cdft_core -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
-lmkl_blacs_intelmpi_lp64
-L/opt/intel/mkl/10.1.3.027/lib/em64t/-lfftw2xf_intel -lpthread -lm
current:MPIRUN:mpirun -np _NP_ -machinefile_HOSTS_ _EXEC_
current:MKL_TARGET_ARCH:
I removed the Makefiles for Mixer and Pairhess, run siteconfig again
and saved the options. It seemms to have worked, at least the
Makefiles for mixer and pairhess are correct now. Thank you very much!
Michel Lacerda
Quoting "Peter Blaha" <pblaha at theochem.tuwien.ac.at>:
> This looks a bit strange to me, but of course maybe it happens due
> to some special way you run siteconfig.
>
> a) In my Makefiles, fftw appears ONLY in the programs which have a
> parallel option (lapw0,1,2,dstart,hf). All other codes do not have
> fftw in the Makefile.
>
> b) Without checking: maybe it could happen because
> i) you selected first FFTW3
> ii) then respecified the sequential FOPT (here the FFTW2 got
> inserted into the Makefiles)
> iii) then you changed in the parallel options the FFTW2->FFTW3,
> but you did NOT respecify the "sequential OPTIONS".
>
> But then still, I do not understand why it happens just for mixer
> and pairhess....
>
> As was mentioned before, the non-parallel programs don't need FFTWs
> (but they do not harm, as long as you put them in correctly).
>
> Check $WIENROOT/OPTIONS. What is in the two FFTW... lines (and FFTW
> should not appear in any other lines.
>
> You can run siteconfig again, specify "compiler options" and "save"
> then. This should rewrite the Makefiles correctly.
>
>
>
> On 06/28/2013 04:10 PM, michel at if.usp.br wrote:
>> Dear Wien2k users,
>>
>> I installed wien2k 13 in my machine and I noted that now, when we
>> configure the parallel instalation, the siteconfig script asks for what
>> FFTW we have installed. I have just FFTW2, so this is the one I chose.
>> The instalation was sucessfull, without errors. Then I tested the
>> instalation and I got an error message at mixer, saying that it could
>> not find the fftw3 libraries. I thought it was strange, since I wanted
>> to install using FFTW2. I looked at the Makefile for Mixer and at the
>> compiler options was -DFFTW3 and at the libraries -lfftw3. So I changed
>> -DFFTW3 to -DFFTW2 and -lfftw3 to -lfftw and compiled again. This time
>> the calculation was sucessfull. So I tried to minimize the internal
>> forces at the structure and this time I got the same error message at
>> the Pairhess program. Again I looked at the Makefile and it was using
>> FFTW3 instead of FFTW2. I did the same modification and the program run
>> sucessfully. Now, I have two questions:
>>
>> 1) Can I change the Makefile at these programs so that they use FFTW2 or
>> do they need FFTW3?
>>
>> 2) Are there any other programs in which I have to change the Makefile
>> manually, so that they use FFTW2 instead of FFTW3?
>>
>> Thank you very much for your attention.
>>
>> Best regards,
>>
>> Michel Lacerda
>>
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> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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