[CPMD-list] Dipole file problem

[Juerg Hutter]

Hi

you have changed the compiler without adjusting the
cpp flags. Try the following (after make realclean)

      CPPFLAGS='-D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 -D__pgf90'

You might also have to adjust the FFLAGS

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Sun, 24 Sep 2006, Shavkat Mamatkulov wrote:

> Dear users,
>
> I am a new in cpmd and I apologies if my question appeared in the list
> already before......
>
> I am using CPMD-3.11.1 and installed on platform of  LINUX_IA64_INTEL
> in  machine with Intel(R) XEON(TM) proc.
>
> 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
> #----------------------------------------------------------------------------
>
>
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