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64bit addressing mode of VASP on IBM power4!

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jasonshih

Wed Feb 02 2005, 02:25PM

Registered Member #81
Joined Wed Feb 02 2005, 02:20PM
posts 1

Hi,

sorry for the multiple, while sutyding on large system, say surface
reconstruction of metalic oxied, we try compiling VASP as 64bit on our
power4 cluster. Though I can successifully build the executable, simple
Ni(100) clean surface (this should not be the special cases, I've even try simple silicon bulk, but fails anyway!) validation fails with the following errors:

-----------------------------------------------------------------------
64bit binary of latest release:

vasp.4.6.26_64bit/vasp: 64-bit XCOFF executable or object module not
stripped

log:

running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.26 15Dec04 complex
POSCAR found : 1 types and 5 ions
1525-093 The OPEN statement cannot be processed because the OPEN statement
is not allowed on unit 0, which is connected to standard error. The
program will recover by ignoring the OPEN statement.
internal error: XML_INCAR called with a vector, use XML_INCAR_V instead
ISTART
-----------------------------------------------------------------------

I was noticed that experts in HPC from Edinburgh Univ. have drop similiar
statement in their report.
(details can be found in
www.hpcx.ac.uk/projects/reports/quarterly/HPCx_2Q04.pdf)

Any suggestion for compiling 64bit binary on IBM? Thanks in advance.

BR,
J

admin

Mon Nov 28 2005, 11:15AM

posts 2344

ERROR: XML_INCAR .... should be called .....:
These errors do not occur on any of our machines (even the HP-UX box),

I fear you will have to do some debugging to figure out the reason for
the error.
The relevant lines are located in reader.F:
(lines 80 ff in vasp.4.6.21)

ISTART=1
! ... of course if 'WAVECAR' doesnt exist --> take ISTART=0 ...
IF (.NOT.LFOUND) ISTART=0
CALL RDATAB(LOPEN,'INCAR',IU5,'ISTART','=','#',';','I', &
& ISTART,RDUM,CDUM,LDUM,CHARAC,N,1,IERR)
IF (((IERR/=0).AND.(IERR/=3)).OR. &
& ((IERR==0).AND.(N<1))) THEN
IF (IU0>=0) &
WRITE(IU0,*)'Error reading item ''ISTART'' from file INCAR.'
GOTO 150
ENDIF
!test
WRITE(*,*) N
!test
CALL XML_INCAR('ISTART','I',ISTART,RDUM,CDUM,LDUM,CHARAC,N)

The problematic call is XML_INCAR. Insert the indicated lines, recompile and
run the code. N should be 1 or 0. If this is not the case the compiler has
incorrectly compiled RDATAB (vasp.4.lib/rdatab.X). If it is 0 or 1, it is most likely the module
xml.F that was not correctly compiled. Try to decrease the
optimisation for the problematic routines in the makefile and recompile again.

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