[CPMD-list] Dipole file problem
Shavkat Mamatkulov
shavkat at hpd.uzsci.net
Sun Sep 24 08:50:39 CEST 2006
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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