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

[Martin Konopka]

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
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