[CPMD-list] code problem with TISTACK(NTIMX)

[Christian Tuma]

Dear CPMD developers,

I run a number of geometry optimisations that always crashed after 
geometry step 198 or 199. Upon closer investigation I found the reason
for that behaviour:
In "rlbfgs.F" line 306

            CALL DCOPY (NDIM, DXPAR, 1, WLBFGS(IGPNT+NPT_L+1), 1)

the variable IGPNT is suddenly changed to an unreasonable high value
leading to a crash of DCOPY.
The reason for that sudden change of IGPNT is an overflow of the index
of the vector TISTACK ! In "time.inc" I found the following declarations:

      PARAMETER      (NTIMX=200)
...
      CHARACTER*(LENTIM) TISTACK(NTIMX)

Later on in "timer.F" lines 44,45

      ITSTACK=ITSTACK+1
      TISTACK(ITSTACK)=SNAME

the variable ITSTACK exceeds the value of NTIMX, i.e. it gets bigger
than 200.
I tried to set NTIMX to 250 instead of 200, but this only postponed
the crash to geometry step 247. From that I conlcude that the number
of geometry steps cannot exceed the value of NTIMX. Since that looks
like a bug to me I would like to ask the developers of CPMD to have
a look at this problem since I have no idea about the concept and
realisation of the timing routines etc..

(The platform I used was a Linux-PC, Redhat 9, ifc 7 and ifort 8,
CPMD 3.7.2.)

Thank you!

cheers,
Christian.

-- 
Christian Tuma             Humboldt-Universitaet Berlin
ct at chemie.hu-berlin.de     Arbeitsgruppe Quantenchemie (Prof. Sauer)
phone: +49-30-20937140     Brook-Taylor-Str. 2, 12489 Berlin, GERMANY
fax:   +49-30-20937136     http://www.chemie.hu-berlin.de/ag_sauer