[CPMD-list] Dipole file problem

[Axel Kohlmeyer]

On 9/24/06, Shavkat Mamatkulov <shavkat at hpd.uzsci.net> wrote:
> Dear users,

hi!

> I am a new in cpmd and I apologies if my question appeared in the list
> already before......

you can check for that in the mailing list archives...

>
> I am using CPMD-3.11.1 and installed on platform of  LINUX_IA64_INTEL
> in  machine with Intel(R) XEON(TM) proc.

please note, that a xeon processor is essentially either a p4 processor
when run in 32-bit mode or an amd64 processor but _not_ an ia64
architecture processor. so you may have the wrong platform adjustments.
also, you need to check, whether you are compiling for 64-bit mode or
32-bit mode and what compiler you are using (intel, pgi, pathscale, sun)
pick the best matching machine config and adapt it to your installation.
you can figure out your architecture via 'uname -m' if it returns i686
you're running in 32bit mode and x86_64 in 64-bit mode (=amd64).

cheers,
   axel.


>
> Trying to calculate DIPOLE dynamics of co2 clusters i met the following
> problem... After running the code DIPOLE file appearing where written
> the first step of calculation and next steps writing in fort.34 but does
> not appending to the DIPOLE file.
>
>
> I would be appreciate for any ideas.
>
> Thank you in advance,
> shavkat
>
>  My Makefile was:
> #--------------- Default Configuration for LINUX_IA64_INTEL
> ---------------
> SRC  = .
> DEST = .
> BIN  = .
> FFLAGS =
> LFLAGS = -L/opt/intel/mkl70/lib/32  -L/opt/intel/compiler70/ia32/lib \
>              -lmkl_p4 -lmkl_lapack  -lmkl_p4  \
>              -lm -lpthread
> CFLAGS = -D__alpha
> CPP = /lib/cpp -P -C -traditional
> CPPFLAGS = -D__alpha -DPOINTER8 -DFFT_DEFAULT -DALPHALINUX \
>         -DMYRINET -DLINUX_IA64_INTEL -DINTEL_MKL
> NOOPT_FLAG =
> CC = gcc -c -O
> FC = pgf90 -c
> LD = pgf90
> AR = /usr/bin/ar -r
> #----------------------------------------------------------------------------
> # Personal Configuration
> #----------------------------------------------------------------------------
> SRC = /home/debussy_i1/oksana/CPMD-3.11.1/SOURCE
> FC = pgf90 -c -I. -I$(SRC)
> #----------------------------------------------------------------------------
> # End of Personal Configuration
> #----------------------------------------------------------------------------
>
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://cpmd.org/mailman/listinfo/cpmd-list
>
>


-- 
=======================================================================
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.