[CPMD-list] error while calculating the dipole moment

[Axel Kohlmeyer]

On Sat, 21 Oct 2006, huawj wrote:

WH> Dear Axel,

dear weijie

WH> >weijie,
WH> >can you please post the config section of your makefile.
WH> The config section of the Makefile on the IBM eServer is as follows:
WH> (the whole Makefile is also attached)

i was asking for the config section, so you _don't_ need to post
the whole makefile. the rest is not system specific and posting
it only wastes everybody's bandwidth... 

anyway. can you please change the makefile as outlined below
and to a recompile (make clean; make). if that still give the
incorrect behavior, could you please compile a serial binary
so that we can see whether we have to look for a problem in
the parallel or the serial code. the intel compiler (make sure
you have the latest updates) is usually reasonable reliable.

thanks,
   axel.

WH> FFLAGS = -pc64  -tpp7 -O2 -unroll 

WH> LFLAGS =  -L/usr/local/soft/intel/mkl/8.0.2/lib/em64t -lmkl_lapack64 -lmkl_p4n -lguide -lpthread

LFLAGS =  -L/usr/local/soft/intel/mkl/8.0.2/lib/em64t -lmkl_lapack -lmkl_em64t

WH> CFLAGS = -O2 -Wall -m64
WH> CPP = /lib/cpp -P -C -traditional
WH> CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 -DLINUX_IFC \
WH> 	-DPARALLEL -DMYRINET  

CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 -DLINUX_IFC \
	-DPARALLEL -DMYRINET  -DINTEL_MKL

WH> NOOPT_FLAG = 
WH> CC = /usr/local/topspin/mpi/mpich/bin/mpicc.i
WH> FC = /usr/local/topspin/mpi/mpich/bin/mpif77.i -c 
WH> LD = /usr/local/topspin/mpi/mpich/bin/mpif77.i -i-static 

LD = /usr/local/topspin/mpi/mpich/bin/mpif77.i -i-static -openmp

WH> AR = ar
WH> #----------------------------------------------------------------------------
WH> # Personal Configuration
WH> #----------------------------------------------------------------------------
WH> #----------------------------------------------------------------------------
WH> # End of Personal Configuration
WH> #----------------------------------------------------------------------------
WH> CFGDEST = .
WH> CFGMACH = IFORT-AMD64-MPI
WH> CFGQMMM = 
WH> #
WH> #  LIST OF FILES
WH> #
WH> 
WH> 
WH>    I also met with the same problem when I tried to do the same job on a 
WH> SGI platform. So I'd also like to paste the Makefile as an attachment. 
WH> (The platform is SGI Altix 330, and  the compiler is
WH> Intel(R) Fortran Itanium(R) Compiler for Itanium(R)-based applications
WH> Version 9.1  Build 20060928 Package ID: l_fc_c_9.1.039 )
WH> 
WH> Thank you very much.
WH> 
WH> Sincerely yours,
WH> 
WH> Weijie
WH> 
WH> >cheers,
WH> >  axel.
WH> >

-- 
=======================================================================
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
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.