[CPMD-list] Compiling cpmd2cube on BG/L

[Axel Kohlmeyer]

On Mon, 23 Apr 2007, Matteo Guglielmi wrote:

MG> >   
MG> I did compile them in my home in this way:
MG> 
MG> ./configure --enable-type-prefix --prefix=/home/guglielm/Library/fftw-2.1.5
MG> 

you have to tell configure that you want to compile with 
xlf/xlf90 and not g77 (the default). to do that, you need to run
it like this:

env CC=xlc F77=xlf ./configure --prefix=${HOME}/fftw-2 --enable-type-prefix --enable-double

it might also make sense to check the optimal compiler flags (the 
default of -O3 might not be the best, but then again, for cpmd2cube
it does not really matter that much).


ciao,
   axel


MG> 
MG> #--------------- Configuration
MG> FC      = xlf90 -O3 -qstrict  -qarch=auto -qxlf77=leadzero
MG> FFLAGS  = -WF,"-D__PWRLinux,-DFFT_FFTW" -qsuffix=cpp=F -qmaxmem=32768
MG> LFLAGS  = -O3
MG> LIBS    = -lfftw
MG> LIBS    = -L/home/guglielm/Library/fftw-2.1.5/lib -ldfftw
MG> # uncomment and set only if needed
MG> #CC     = cc
MG> #CFLAGS =
MG> #--------------- End of Configuration
MG> 
MG> 
MG> but when I compile cpmd2cube I get:
MG> 
MG> ** dscal   === End of Compilation 6 ===
MG> 1501-510  Compilation successful for file fftsg.F.
MG> xlf90 -O3 -qstrict  -qarch=auto -qxlf77=leadzero  -o cpmd2cube.x -O3 
MG> kinds.o periodic_table.o util.o grids.o cpmd2cube.o main.o grid_types.o
MG> atom_types.o readwrites.o fftsg_lib.o fft_tools.o fftsg.o
MG> -L/home/guglielm/Library/fftw-2.1.5/lib -ldfftw
MG> fft_tools.o(.text+0x404): In function `__fft_tools_NMOD_fft3d':
MG> : undefined reference to `fftw3d_f77_create_plan'
MG> fft_tools.o(.text+0x428): In function `__fft_tools_NMOD_fft3d':
MG> : undefined reference to `fftw3d_f77_create_plan'
MG> fft_tools.o(.text+0x444): In function `__fft_tools_NMOD_fft3d':
MG> : undefined reference to `fftwnd_f77_one'
MG> fft_tools.o(.text+0x78c): In function `__fft_tools_NMOD_fft3d':
MG> : undefined reference to `fftwnd_f77_one'
MG> make: *** [cpmd2cube.x] Error 1
MG> 
MG> 
MG> Thanks,
MG> MG.
MG> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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