[CPMD-list] Corrupted memory message on IBM-SP3

[Jung Goo Lee]

Hi!

I was running a DIPOLE DYNAMICS for 64 water molecules in order to compute
the dipole moment on IBM-SP3 using 8 CPU's.
The part of my input looks like;

********
&CPMD
  MOLECULAR DYNAMICS
  RESTART WAVEFUNCTION COORDINATES LATEST
  TEMPERATURE
   0
  QUENCH IONS
  QUENCH BO
  DIPOLE DYNAMICS WANNIER
  WANNIER OPTIMIZATION
  TRAJECTORY SAMPLE
    1
  MAXSTEP
   10
  STRUCTURE BONDS ANGLES
  TIMESTEP
    4
  EMASS
   900
&END


&ATOMS
*008-O-gpbe--bm.uspp NEWF BINARY
LMAX=P
64
-0.17126 -5.41610 0.28145

*******

But I got a CORRUPTED MEMORY message
(PROGRAM STOPS IN SUBROUTINE MEMORY_CHECK|  CORRUPTED MEMORY [PROC=   3]) .

What shoud be changed?

P.S. Part of Makefile of CPMDv3.5.3 looks like this;
***
#--------------- Default Configuration for IBM-SP3 ---------------
SRC  = .
DEST = .
BIN  = .
#QMMM_FLAGS = -D__QMECHCOUPL
#QMMM_LIBS  = -L. -lmm
FFLAGS = -O3 -qstrict -qxlf77=leadzero -qmaxmem=32768 -qarch=pwr3
LFLAGS = -L/usr/local/lapack -llapack_pwr3 -lessl -llapack_pwr3 \
             -bbinder:/usr/lib/bind -bmaxdata:2048000000 -qarch=pwr3 
$(QMMM_LIBS)
CFLAGS = -O3 -qstrict -qarch=pwr3
CPP = /usr/ccs/lib/cpp -P
CPPFLAGS = -D__IBM -DLAPACK -DPARALLEL -DMP_LIBRARY=__MPI -DFFT_ESSL 
CC = cc
FC = mpxlf -c -O3 -qstrict
LD = mpxlf -O3 -qstrict
AR = /usr/bin/ar
#----------------------------------------------------------------------------
***

Jung G. Lee