[CPMD-list] running error in CPMD

[Axel Kohlmeyer]

On Sun, 7 Mar 2004, [gb2312] ³Â ·ç wrote:


> Dear all,
> 
> I am new for using CPMD.
> My running platform is RedHat9.0. I am using Intel Fortran 
> Compiler8.0.
> First, I use
> --------------------------------------------------------
> Configure LINUX_IA64_INTEL > Makefile
> --------------------------------------------------------
> to generate the Makefile.
> Then
> I modified some parameters in Makefile because I have not installed 
> Intel MKL yet (Is that necessary?). Now the Makefile looks like:


no, you can use ATLAS instead. see <http://math-atlas.sf.net>.


> #################################################################
> SHELL = /bin/sh
> #
> #--------------- Default Configuration for LINUX_IA64_INTEL 
> ---------------
> SRC  = .
> DEST = .
> BIN  = .
> #QMMM_FLAGS = -D__QMECHCOUPL
> #QMMM_LIBS  = -L. -lmm
> FFLAGS =
> #LFLAGS = -L/opt/intel/mkl/lib/64 -lmkl_itp -lmkl_lapack -lmkl_itp \
> #             -lPEPCF90 -lm -lpthread $(QMMM_LIBS)
> LFLAGS = -llapack /usr/lib/gcc-lib/i386-redhat-linux/3.2.2/libg2c.a\
>          -lm -lpthread $(QMMM_LIBS)
> CFLAGS = -D__alpha
> CPP = /lib/cpp -P -C -traditional
> CPPFLAGS = -D__alpha -DPOINTER8 -DLAPACK -DFFT_DEFAULT -DALPHALINUX \
>         -DMYRINET -DLINUX_IA64_INTEL
> NOOPT_FLAG =
> CC = gcc -c -O
> FC = /opt/intel/bin/ifort -c
> LD = /opt/intel/bin/ifort
> AR = /usr/bin/ar -r
> ######################################################################
> 
> The compiling process looks fine except the following message 
> appears
> -----------------------------------------------------------------------------------------------------------------------------------
> 
> fortcom: Info: ./swap.inc, line 28: Symbol in BLOCK DATA program 
> unit is not in a COMMON block.   [ISWRES]
>       INTEGER      ISWFIRST,NSWBLOCK,IUNITSW,ISIDISW,ISWRES
> .....................................................^
> fortcom: Info: ./swap.inc, line 51: Symbol in BLOCK DATA program 
> unit is not in a COMMON block.   [ISWMEM]
>       INTEGER     ISWMEM,ISWPOS,ISWSIZE,ISWACCE,ISWCUR,ISWEND,ISWREC
> ..................^
> ------------------------------------------------------------------------------------------------------------------------------------

this is not exactly good programming practice, but not a problem.
the intel fortran compilers version 8 use the fortran front end 
from the compaq fortran compiler, which is very picky about 
programming style. 

> 
> But still the executive file cpmd.x is finally generated without any 
> other problems.
> 
> Now when I try to run the problem with some test input file(from the 
> link: http://homepage.mac.com/mbsullivan/prog/cpmdtut.html)
> I get the following error info:
> ---------------------------------------------------------------------------------------------------------------------------------
> 
> cpmd.x: error while loading shared libraries: libcxa.so.5: cannot 
> open shared object file: No such file or directory

your cpmd executable does not find the intel compiler runtime 
(shared) library you need to either link it statically or
modify your shared linker path to find the intel libraries.
see: <http://www.theochem.rub.de/~axel.kohlmeyer/cpmd-linux.html#mkl>
for more information on that (i does not cover intel fortran 8
yet, but all the stuff for intel fortran 7 applies with the
exception that intel fortran 8 supports NPT-glibc based
distributions natively without any weird workarounds.

hope this helps,
	axel kohlmeyer.

> ---------------------------------------------------------------------------------------------------------------------------------
> 
> This means I need specify some path in the program?
> I appreciate if you can give me any comments or suggestion to make 
> CPMD runs successfully.
> 
> Thanks,
> 
> lajiapo
> 
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> 

-- 


=======================================================================
Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================