Re: FFTW and NAMD problems during compiling on BluegeneL

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Sep 29 2010 - 05:52:15 CDT

no surprise here. the error messages tell you what error you made.

if you RTFM at
http://www.ks.uiuc.edu/Research/namd/development.html

you will see that fftw has to be compile for _single_ not
double precision.

axel.

On Wed, Sep 29, 2010 at 6:00 AM, I. Vyalov <VyalovIvan_at_yandex.ru> wrote:
> Dear NAMD users,
>
> I am trying to compile NAMD at bluegene machine following these steps:
>
> 1) Installing tcl interpreter;
> 2) Installing fftw library:
>
> /configure --enable-double --enable-type-prefix --enable-static --prefix=/homebg/vyalov/fftw && make -j 32 && make install
>
> 3) Compiling charm++
> 4) Compiling NAMD:
>
> (paths to tcl, fftw are written in arch/BluegeneL.tcl and arch/BluegeneL.fftw)
>
> /config BlueGeneL-MPI-xlC
> cd BlueGeneL-MPI-xlC
> make
>
> but during the compilation I get following error message:
>
> ~/NAMD/NAMD_2.7b4_Source/BlueGeneL-MPI-xlC> make
> blrts_xlC -qstaticinline -DNO_SOCKET -DDUMMY_VMDSOCK -DNOHOSTNAME -DNO_GETPWUID -I/bgl/BlueLight/ppcfloor/bglsys/include/ -DNETWORK_PROGRESS -DUSE_TOPOMAP=1 -I.rootdir/charm-6.2.2/mpi-bluegenel-xlc/include -DCMK_OPTIMIZE=1 -Isrc -Iinc   -Iplugins/include -DSTATIC_PLUGIN -I/homebg/vyalov/tcl/include -DNAMD_TCL -I/homebg/vyalov/fftw/include -DNAMD_FFTW -DNAMD_FFTW_NO_TYPE_PREFIX    -DNAMD_VERSION=\"2.7b4\" -DNAMD_PLATFORM=\"BlueGeneL-MPI\"  -DREMOVE_PROXYRESULTMSG_EXTRACOPY   -O3 -Q -qarch=440 -qtune=440 -qhot -DARCH_POWERPC -o obj/ComputePme.o -c src/ComputePme.C
> "src/ComputePme.C", line 866.44: 1540-0256 (S) A parameter of type "double *" cannot be initialized with an expression of type "float *".
> "src/ComputePme.C", line 866.44: 1540-1205 (I) The error occurred while converting to parameter 5 of "rfftwnd_create_plan_specific(int, const int *, fftw_direction, int, fftw_real *, int, fftw_real *, int)".
> "src/ComputePme.C", line 886.44: 1540-0256 (S) A parameter of type "double *" cannot be initialized with an expression of type "float *".
> "src/ComputePme.C", line 886.44: 1540-1205 (I) The error occurred while converting to parameter 5 of "rfftwnd_create_plan_specific(int, const int *, fftw_direction, int, fftw_real *, int, fftw_real *, int)".
> "src/ComputePme.C", line 1046.15: 1540-0256 (S) A parameter of type "double *" cannot be initialized with an expression of type "float *".
> "src/ComputePme.C", line 1046.15: 1540-1205 (I) The error occurred while converting to parameter 3 of "rfftwnd_real_to_complex(rfftwnd_plan, int, fftw_real *, int, int, fftw_complex *, int, int)".
> "src/ComputePme.C", line 2481.44: 1540-0256 (S) A parameter of type "double *" cannot be initialized with an expression of type "float *".
> "src/ComputePme.C", line 2481.44: 1540-1205 (I) The error occurred while converting to parameter 5 of "rfftwnd_create_plan_specific(int, const int *, fftw_direction, int, fftw_real *, int, fftw_real *, int)".
> "src/ComputePme.C", line 2484.44: 1540-0256 (S) A parameter of type "double *" cannot be initialized with an expression of type "float *".
> "src/ComputePme.C", line 2484.44: 1540-1205 (I) The error occurred while converting to parameter 5 of "rfftwnd_create_plan_specific(int, const int *, fftw_direction, int, fftw_real *, int, fftw_real *, int)".
> "src/ComputePme.C", line 2624.9: 1540-0256 (S) A parameter of type "double *" cannot be initialized with an expression of type "float *".
> "src/ComputePme.C", line 2624.9: 1540-1205 (I) The error occurred while converting to parameter 3 of "rfftwnd_real_to_complex(rfftwnd_plan, int, fftw_real *, int, int, fftw_complex *, int, int)".
> "src/ComputePme.C", line 2966.61: 1540-0256 (S) A parameter of type "double *" cannot be initialized with an expression of type "float *".
> "src/ComputePme.C", line 2966.61: 1540-1205 (I) The error occurred while converting to parameter 6 of "rfftwnd_complex_to_real(rfftwnd_plan, int, fftw_complex *, int, int, fftw_real *, int, int)".
> make: *** [obj/ComputePme.o] Error 1
>
>
> obviously this error arises due to the problems with precision in fftw library but I can't understand why it is happenning.
>
> --
> with best regards,
> Ivan
>
>

-- 
Dr. Axel Kohlmeyer    akohlmey_at_gmail.com
http://sites.google.com/site/akohlmey/
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:23:15 CST