[CPMD-list] running error in CPMD

=?gb2312?B?s8Igt+c=?= lajiapo at hotmail.com
Sat Mar 6 22:58:44 CET 2004


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:
#################################################################
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
..................^
------------------------------------------------------------------------------------------------------------------------------------

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
---------------------------------------------------------------------------------------------------------------------------------

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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