[CPMD-list] crashes during saving RESTART file, using Vanderbilt PPs

[Juerg Hutter]

Hi Martin

you have found a real bug in the code!
To fix this problem add the line

   ICON=1

in file forcedr.F after line 42

         DO I=1,NUMX
           CALL UNITMX(XMAT1(1,I),NSTATE)
         ENDDO
         ICON=1   !new line
      ENDIF

Thank you very much for reporting this problem.

regards

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 Fri, 16 Aug 2002, Martin Konopka wrote:

> Hello all,
>
> does anybody know how to fix the following problem with CPMD-3.5.2 ?
>
> Molecular-dynamics runs (CP, with Vanderbilt pseudopotentials!) crash
> during saving the RESTART file to disk.
> It happens AFTER step no. 499. (I.e. either at the end of the run or during
> the run when saving is forced by the STORE option. The current step number
> must be > 499 (or  400? I have not tested this detail)).
> The problem occurs regardless I use the OLDCODE or the NEWCODE option.
>
> The problem occured on all tested platforms (linux-intel, linux-alpha, IBM SP)
> both for serial and parallel runs.
> There are thousands of pointer values and the final error message at the
> end of the output file:
>  PROGRAM STOPS IN SUBROUTINE FREEM|  NO SUCH POINTER
>
> The RESTART file is corrupted. Below I give an example of my input file.
> Thank you.
>
> Martin Konopka.
>
> &CPMD
>   RESTART WAVEFUNCTIONS COORDINATES LATEST
>   STORE
>     100
>   MOLECULAR DYNAMICS CP
>   TEMPERATURE
>     300.0D0
>   MAXSTEP
>     10000
>   NOSE IONS MASSIVE
>     300.0D0 5000.0D0
>   EMASS
>     400.0D0
>   TIMESTEP
>     5.0D0
>   ISOLATED MOLECULE
>   SPLINE POINTS
>     2001
>   CENTER MOLECULE OFF
>   MEMORY BIG
> &END
>
> &DFT
>   OLDCODE
>   GRADIENT CORRECTION PBEX PBEC
>   GC-CUTOFF
>     5.0D-5
> &END
>
> &SYSTEM
>   SYMMETRY
>     0
>   POISSON SOLVER TUCKERMAN
>   CELL
>     18.0D0  1.0D0  1.0D0 0.0D0  0.0D0  0.0D0
>   TESR
>     4
>   CUTOFF
>     25.0
>   CHARGE
>     0
> &END
>
> &ATOMS
> *H.uspp BINARY NEWF TPSEU
>   LMAX=S
>   4
>      12.283219853612     14.043432067385     14.632547670938
>      12.283219884482     10.523007602818     14.632547559271
>      12.283219848402     14.043432086306      9.933892047691
>      12.283219878999     10.523007612781      9.933892062564
> *C.uspp BINARY NEWF TPSEU
>   LMAX=P
>   2
>      12.283219923634     12.283219856387     13.545674119898
>      12.283219817584     12.283219892904     11.020765631812
> &END
>
>
> -----------------------------------------
> Martin Konopka
> Department of Physics, FEI STU
> Ilkovicova 3, 842 19 Bratislava, Slovakia
>
> tel: +421 2 60291 714
> fax: +421 2 6541 1483
> http://www.ccms.elf.stuba.sk/konopka.html
> -----------------------------------------
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>