[CP2K:4257] Parallel cp2k installation trouble

[Jörg Saßmannshausen]

Dear Jana,

unless I am mistaken you forgot to link with the libcblas.a as well (or 
libcblas.so so you got it).
With the more recent ATLAS installations, you can get one fat library which 
contains all you need: libsatlas.so 
I am using that way as it appears to be more forward.

I hope that helps a bit.

Regards

Jörg

On Monday 21 January 2013 16:06:48 Jana wrote:
> Please, could you help me someone? I am still stuck with this last weeks
> error, tho i tried to get different versions of libraries and mpi and all
> links in ARCH seem to be fine, also no complaints in the output as far as I
> could notice, except the one that executable wasnt created (so there must
> be something wrong). The dflags and addresses i provided in arch should be
> in the right order and correct, i used atlas instead of blas+lapack (I
> listed all the libs in the lib directory)
> 
> In order to determine what's wrong I tried to compile serial version only
> with blas and lapack library but I got whole lot of stuff like that
> 
> TL_lauumU.c:(.text+0x124): undefined reference to `cblas_ztrmm'
> /home/mathausj/atl_jm/lib/liblapack.a(ATL_clauumCL.o): In function
> `ATL_clauumCL':
> ATL_lauumL.c:(.text+0xe1): undefined reference to `cblas_cherk'
> ATL_lauumL.c:(.text+0x123): undefined reference to `cblas_ctrmm'
> /home/mathausj/atl_jm/lib/liblapack.a(ATL_clauumCU.o): In function
> `ATL_clauumCU':
> ATL_lauumU.c:(.text+0xe1): undefined reference to `cblas_cherk'
> ATL_lauumU.c:(.text+0x123): undefined reference to `cblas_ctrmm'
> /home/mathausj/atl_jm/lib/liblapack.a(ATL_clauumRL.o): In function
> `ATL_clauumRL':
> ATL_lauumL.c:(.text+0xe1): undefined reference to `cblas_cherk'
> ATL_lauumL.c:(.text+0x123): undefined reference to `cblas_ctrmm'
> /home/mathausj/atl_jm/lib/liblapack.a(ATL_clauumRU.o): In function
> `ATL_clauumRU':
> ATL_lauumU.c:(.text+0xe1): undefined reference to `cblas_cherk'
> ATL_lauumU.c:(.text+0x123): undefined reference to `cblas_ctrmm'
> /home/mathausj/atl_jm/lib/liblapack.a(dorm2l.o): In function `dorm2l_':
> dorm2l.f:(.text+0x89): undefined reference to `lsame_'
> dorm2l.f:(.text+0xab): undefined reference to `lsame_'
> dorm2l.f:(.text+0xec): undefined reference to `lsame_'
> dorm2l.f:(.text+0x124): undefined reference to `lsame_'
> dorm2l.f:(.text+0x1e3): undefined reference to `xerbla_'
> 
> 
> 
> Please, I will be really grateful for anything, because I really don't have
> a clue what to do and it's been like that since last week. I am really
> sorry to bother you but I have no experience with this sort of work and
> neither does my superviser or anyone around at the department but i
> desperatly need paralellized software because gaussian is not able to
> perform the calculations i need for my thesis.
> 
> On Thursday, January 17, 2013 4:00:02 PM UTC+1, Jana wrote:
> > Hi,
> > 
> > Ok, thanks. I have ended up eith an error again though
> > ifort: error #10236: File not found:
> > '/home/mathausj/cp2k-2.3/makefiles/../exe/Linux-x86-64-intel/cp2k.popt'
> > 
> > On Thursday, January 17, 2013 3:42:50 PM UTC+1, Urban wrote:
> >> Hi,
> >> 
> >> You should edit your ARCH file to either explicitly include the paths to
> >> these libraries (i.e., -l/path/to/lib/libatlas.a) or set the variable to
> >> that path (whatever that variable is in the ARCH file you are using).
> >> 
> >> Best regards,
> >> Urban.
> >> 
> >> On Thu, 2013-01-17 at 06:24 -0800, Jana wrote:
> >> >  Hi,
> >> > 
> >> > I am trying to install parallel cp2k but I am having troubles with the
> >> > libraries needed
> >> > 
> >> > According to the install instructions getting atlas with lapack and
> >> > scalapac should be enough to compile cp2k.
> >> > So I have installed it but I got the atlas libraries
> >> > 
> >> > libatlas.a
> >> > libcblas.a
> >> > libf77blas.a
> >> > libf77refblas.a
> >> > liblapack.a
> >> > libptf77blas.a
> >> > libptlapack.a
> >> > libstalas.so
> >> > libtatlas.so
> >> > libstatlas.a
> >> > 
> >> > 
> >> > but Linux-x86-64-intel.popt apparently requires another libs
> >> > 
> >> > ifort: error #10236: File not found:  '/libblacs_init.a'
> >> > ifort: error #10236: File not found:  '/libblacs.a'
> >> > ifort: error #10236: File not found:  '/libacml.a'
> >> > ifort: error #10236: File not found:  '/libacml_mv.a'
> >> > ifort: error #10236: File not found:  '/libfftw3.a'
> >> > 
> >> > I am confused now,
> >> > please could anybody help me?
> >> > 
> >> > Sorry for a stupid question I have virtually no experience in this
> >> > field...

-- 
*************************************************************
Jörg Saßmannshausen
University College London
Department of Chemistry
Gordon Street
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WC1H 0AJ 

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