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

[Juerg Hutter]

Hi

DIPOLE DYNAMICS (i.e. the calculation of the dipole moment
using the Berry phase algorithm) is not implemented
with Vanderbilt ultra-soft PP.

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Tue, 12 Nov 2002, Jung Goo Lee wrote:

>
> 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
>
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