[Pw_forum] Problems with running Nudged Elastic Band - Address Error

[John Kendrick]

Hi,

I wonder if some one can give me some help.
Ive been using pwscf to perform some optimisations of a crystal lattice of
transition metal oxides with some pleasing results as to predictions of
lattice constants.  I have now started to look at using the nudged elastic
band method to follow proton migration in the lattice.  But I am getting **
Address Error **.

I then looked at Example 17, with is the H-HH transition state using NEB and
got the same error. I am running on a linux cluster. I have checked out the
latest version of the software from cvs. Compiler is intel fortran 7.1 (I
tried 8.0 and got compilation problems, we don't have access to 9) MPI ch is
1.2.5.2-1 compiled with above compiler The compilation is for the parallel
version of the code. 

Output from the run looks like this.... 

==========================================================

     Program PWSCF     v.3.0    starts ...
     Today is  9Dec2005 at 11:29:39

     Parallel version (MPI)

     Number of processors in use:       1

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8

     gamma-point specific algorithms are used

p0_24355:  p4_error: interrupt SIGSEGV: 11 

=============================================================

Could some one give me some pointers as to where to start looking?

Thanks John


Make.sys looks like this;
# make.sys.  Generated from make.sys.in by configure.

# compilation rules

.SUFFIXES :
.SUFFIXES : .o .c .f .f90

.f90.o:
	$(MPIF90) $(F90FLAGS) -c $<

.f.o:
	$(F77) $(FFLAGS) -c $<

.c.o:
	$(CC) $(CFLAGS) -c $<


CC             = icc
MPICC          = mpicc
CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
CPP            = icc -E
CPPFLAGS       =  $(DFLAGS) $(IFLAGS)
F90            = ifc
MPIF90         = mpif90
F90FLAGS       = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
F90FLAGS_NOOPT = $(FFLAGS_NOOPT) -nomodule -fpp $(FDFLAGS) $(IFLAGS)
$(MODFLAGS)
F77            = ifc
MPIF77         = mpif77
FFLAGS         = -Vaxlib -O2 -tpp6
FFLAGS_NOOPT   = -O0
LD             = mpif90
LDFLAGS        = -Vaxlib
AR             = ar
ARFLAGS        = ruv
RANLIB         = echo
BLAS_LIBS      = -L/usr/local/Cluster-Apps/mkl61/lib/32 -lmkl_ia32 -lguide
-lpthread
LAPACK_LIBS    = -lmkl_lapack
FFT_LIBS       = -L/home/software/lib -lfftw 
MPI_LIBS       = 
MASS_LIBS      = 

# -----------------------------
# application-specific settings

# See include/defs.h.README for a list of precompilation options # (possible
arguments to -D or -U) and their meaning
DFLAGS         = -D__LINUX -D__INTEL -D__FFTW -D__MPI -D__PARA
FDFLAGS        = $(DFLAGS)
IFLAGS         = -I../include -I/home/software/include
MODFLAGS       = -I. -I../Modules -I../PW -I../PH -I../iotk/src -I../CPV

LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
../iotk/src/libiotk.a
# LIBS must contain the location of all needed external libraries
LIBS           = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS)
$(MASS_LIBS)
# MYLIB can be one of the following (depending on LIBS):
# blas       : compile the local copy of blas routines
# lapack     : compile the local copy of lapack routines
# blas_and_lapack : all of the above - use this for a quick test
#              or if you don't have an optimized blas/lapack library
# lapack_ibm : compile only lapack routines not present in IBM ESSL
#              use this together with IBM ESSL
# lapack_t3e : compile only lapack routines not present in T3E scilib
#              use this together with T3E scilib
# lapack_mkl : compile only lapack routines not present in Intel MKL
#              use this together with Intel MKL
MYLIB          = lapack_mkl

Dr John Kendrick
Institute of Pharmaceutical Innovation
University of Bradford
Bradford BD7 1DP

Tel: +44(0)1274 236101
Fax: +44(0)1274 236166
Email: J.Kendrick#bradford.ac.uk