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

[Christian Tuma]

Hello Juerg, Walter and Axel,

On Tue, May 18, 2004 at 02:26:43PM +0200, Juerg Hutter wrote:
> this type of error is related to unmatched
> start and stop calls for the timer routine.
> (TISTART - TIHALT)
> One known such case has been introduced in version 3.7.2
> in fnonloc.F for the case of Vanderbilt and/or Goedecker PP.
> The easy bug fix is at line 526 of fnonloc.F
> 
>       IF (TIVAN.OR.TISGP) THEN
>         CALL FNONLOC(C2,F,NSTATE,AUXC,DDIA,IKIND,ISPIN)
>         CALL TIHALT('   FNONLOC',ISUB)
>         RETURN
>       ENDIF
> 
> However, it's possible that you found another such case.
> Let us know if this doesn't help.

I just tried this and it didn't help because I'm neither using
Vanderbilt nor Goedecker PP. Instead I'm using Troullier-Martins PP,
please see this input (it's not meant for producing meaningful results,
it's just tuned to make many geometry steps in a short time):

-----------------------------------------------------------------------
! 
&CPMD
 OPTIMIZE GEOMETRY
 CONVERGENCE ORBITALS
  1.0E-02
 CONVERGENCE GEOMETRY
  1.0E-06
 HESSIAN UNIT
 LBFGS
&END
&SYSTEM
 CELL
  10.86410   0.99867   0.99301  -0.06909  -0.08433  -0.09375
 SYMMETRY
  14
 CUTOFF
  10.0
&END
&ATOMS
*TM/C_TM_PBE_pade_110 KLEINMAN-BYLANDER
 LMAX=P
 1
    5.110862   5.055884   8.447798
*TM/H_TM_PBE_pade_070 KLEINMAN-BYLANDER
 LMAX=S
 4
    5.985766   6.636814   7.435458
    4.636936   3.562167   7.092203
    3.387301   5.712451   9.390533
    6.440386   4.336236   9.865253
&END
&DFT
 NEWCODE
 FUNCTIONAL PBE
&END
----------------------------------------------------------------------

Maybe a similar call to TIHALT is missing somewhere else, does somebody
know where this could be?

Thanks and kind regards,
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