Re: Compile NAMD on Bluegene

From: Gengbin Zheng (gzheng_at_ks.uiuc.edu)
Date: Thu Jun 15 2006 - 12:04:49 CDT

I have no idea where this -ldl comes from.
Check namd2/arch/BlueGeneL.tcl to see if it is there, remove that if it is.

Gengbin

Dong Luo wrote:

>I just tried both the fftw in machine and newly
>compiled fftw, the NAMD compilation stopped at the
>same place (seems the last step):
>......
>/bgl/BlueLight/ppcfloor/blrts-gnu/powerpc-bgl-blrts-gnu/bin/ld:
>cannot find -ldl
>Fatal Error by charmc in directory
>/scratch/dong/NAMD_2.6b1_Source/BlueGeneL-MPI-xlC
> Command /opt/ibmcmp/vacpp/7.0/bin/blrts_xlC
>-L/usr3/graduate/dongluo/tcl/lib
>-L/usr3/graduate/dongluo/fftw/lib
>-L/bgl/BlueLight/ppcfloor/bglsys/lib
>-I/scratch/dong/charm/mpi-bluegenel-xlc/include
>-DCMK_OPTIMIZE=1 -Iinc -Isrc -O3 -qstrict
> -Q -qarch=440d -qtune=440 -qfloat=rsqrt:fltint -o
>namd2
>-L/scratch/dong/charm/mpi-bluegenel-xlc/bin/../lib
>-I/scratch/dong/charm/mpi-bluegenel-xlc/bin/../include
>/scratch/dong/charm/mpi-bluegenel-xlc/bin/../lib/libldb-rand.o
>obj/buildinfo.o obj/common.o obj/dcdlib.o obj/erf.o
>obj/main.o obj/mainfunc.o obj/memusage.o obj/strlib.o
>......
>obj/WorkDistrib.o obj/pub3dfft.o obj/vmdsock.o
>obj/parm.o obj/imd.o obj/dcdplugin.o moduleinit19381.o
>-lmod
>uleNeighborLB -lmodulecommlib
>/scratch/dong/charm/mpi-bluegenel-xlc/bin/../lib/libmemory-default.o
>/scratch/dong/charm/mpi-bluegenel-xlc/bin/../lib/libthreads-default.o
>-lck -lconv-cplus-y -lconv-core -lconv-util -lckqt
>-lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts
>-lrts.rts -ltcl8.3 -ldl -lsrfftw -lsfftw -lm
>-lmoduleNeighborLB -lmodulecommlib -lm returned error
>code 1
>charmc exiting...
>rm -f moduleinit19381.C moduleinit19381.o
>make: *** [namd2] Error 1
>
>I checked that the file:
>/bgl/BlueLight/ppcfloor/blrts-gnu/powerpc-bgl-blrts-gnu/bin/ld
>is there, but don't know what -ldl means.
>
>
>--- Gengbin Zheng <gzheng_at_ks.uiuc.edu> wrote:
>
>
>
>>I think most Blue Gene machines already have NAMD
>>installed, you may
>>want to find out.
>>
>>To compile your own version, please check out the
>>following web site for
>>how to compile fftw for NAMD
>>
>>
>>
>http://www.ks.uiuc.edu/Research/namd/wiki/index.cgi?NamdCompile
>
>
>>Gengbin
>>
>>Mgr. Lubos Vrbka wrote:
>>
>>
>>>hi,
>>>
>>>
>>>
>>>>This time, after compiled for a while, the new
>>>>
>>>>
>>problem
>>
>>
>>>>came out as:
>>>>"src/ComputePme.C", line 8.10: 1540-0836 (S) The
>>>>#include file <sfftw.h> is not found.
>>>>"src/ComputePme.C", line 9.10: 1540-0836 (S) The
>>>>#include file <srfftw.h> is not found.
>>>>I checked the fftw directory and find out there
>>>>
>>>>
>>are
>>
>>
>>>>only fftw.h and rfftw.h in the include directory.
>>>>As the fftw libary are downloaded from the
>>>>
>>>>
>>website as
>>
>>
>>>>suggested (I downloaded the file
>>>>fftw-bluegene.tar.gz), I now have no idea how to
>>>>
>>>>
>>fix
>>
>>
>>>>this problem.
>>>>Please give some hints. Thanks.
>>>>
>>>>
>>>i don't have any experience with namd compilation,
>>>
>>>
>>but this error
>>
>>
>>>means that you are trying to use single precision
>>>
>>>
>>version of the fftw
>>
>>
>>>binary that is apparently missing on your
>>>
>>>
>>computer. maybe there is
>>
>>
>>>some switch you can use to specify that you want
>>>
>>>
>>to use double
>>
>>
>>>precision fftw instead of single precision (in
>>>
>>>
>>configure scripts the
>>
>>
>>>switch is usually --enable-float/--disable float).
>>>
>>>
>>i don't know what
>>
>>
>>>is the situation for namd, though...
>>>
>>>regards,
>>>lubos
>>>
>>>
>>>
>
>
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