[Wien] Installation of parallel version of Wien2k-12.1 : Reg.

Gavin Abo gsabo at crimson.ua.edu
Sat Aug 25 15:25:04 CEST 2012

You probably should adjust the settings in siteconfig.

In the menu for example, select P, n, n, 0 (may not work correctly; 
refer to my previous mailing list post), ssh, y, enter your f90 
compiler, and the -DFFTW3 can be changed in FPOPT

If want to change in the Makefile manually (likely overriden if you use 
siteconfig), open the Makefile in a text editor:

vi $WIENROOT/SRC_lapw0/Makefile

You should see -DFFTW3 in the FPOPT line.  There should also be fftw3 
options in RP_LIBS, if it has not been changed from the default settings.

On 8/25/2012 7:01 AM, yedu kondalu wrote:
>  Dear all,
> We are running  Wien2k11 version in complete parallel and presently  
> trying to install Wien2k-12.1 in parallel. While installing, we have 
> error in SRC_lapw0. i.e.
> >/  fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':
> />/  fft_modules.F:(.text+0x37): undefined reference to `fftw_mpi_init'
> />/  fft_modules.F:(.text+0xbb): undefined reference to `fftw_mpi_local_size_3d_f03'
> />/  fft_modules.F:(.text+0xcc): undefined reference to `fftw_alloc_complex'
> />/  fft_modules.o: In function `fftw_parallel_mp_c3fft_':
> />/  fft_modules.F:(.text+0x9d1): undefined reference to `fftw_mpi_execute_dft'
> />/  fft_modules.F:(.text+0x1147): undefined reference to `fftw_mpi_execute_dft'
> />/  fft_modules.F:(.text+0x2946): undefined reference to `fftw_mpi_plan_dft_3d_f03'
> />/  fft_modules.F:(.text+0x3129): undefined reference to `fftw_mpi_plan_dft_3d_f03'
> />/  make[1]: *** [lapw0_mpi] Error 1
> />/  make[1]: Leaving directory `/home/kondal/Wien2k12/SRC_lapw0'
> />/  make: *** [para] Error 2/
> From the forum we got the information that FFT3 compilers should be 
> changed in Makefile. Can you please explain ( where I can find -DFFT3 
> or -DFFT2 in Makefile for SRC_lapw0) ?????
> Thanks in advance
> With regards
> Yedukondalu
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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