[CP2K:4257] Parallel cp2k installation trouble

Jörg Saßmannshausen j.sassma... at ucl.ac.uk
Tue Jan 22 23:20:52 CET 2013


Hi Jana,

I was using atlas3.9.74.

Check the order of the ATLAS related library files. It could be that the order 
is wrong. Unfortunately, I don't remember on the top of my head wheather the 
libcblas needs to be before or after the liblapack. I think it needs to be 
after. That is one of the reasons why I switched to the 'fat' lib: it is all 
in there so no more worries about which order you need.

All the best

Jörg


On Dienstag 22 Januar 2013 Jana wrote:
> Hi Jörg,
> 
> libcblas.a is on the list, and I don't have .so version. What version of
> ATLAS are you using? I have 3.10.1 which was listed as the newest release.
> 
> On Monday, January 21, 2013 6:12:05 PM UTC+1, sassy wrote:
> > 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...
> > 
> > email: j.sas... at ucl.ac.uk <javascript:>
> > web: http://sassy.formativ.net
> > 
> > Please avoid sending me Word or PowerPoint attachments.
> > See http://www.gnu.org/philosophy/no-word-attachments.html


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

email: j.sassma... at ucl.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html




More information about the CP2K-user mailing list