[CPMD-list] crash of parallel CP slab calculations with Vanderbilt PPs

[Martin Konopka]

Hello all,

Does anybody know how to fix the folowing problem?
CPMD 3.5.2 crashes after I start a large parallel Car-Parinello MD 
job on IBM SP with a slab of copper atoms (and apparently many other 
systems, too). Features:

* No error message in the standart output file

* The folowing messages in the standart error file:
   ERROR: 0031-250  task 0: Terminated
   ERROR: 0031-250  task 1: Segmentation fault
   ERROR: 0031-250  task 2: Segmentation fault
               .........
   ERROR: 0031-250  task 15: Segmentation fault
(I.e., it is a 16-processor run.) 

* one core file created by each process (may be not by the 0th one, 
  I forgot)
* The crash occurs at the beginning of the run. The last part of the stdout
  file looks like

      47      Cu          14.531590       9.687727       8.621875
      48      Cu          14.531590      14.531590       8.621875
 ****************************************************************


 DEGREES OF FREEDOM FOR SYSTEM:                               144

 EWALD SUM IN REAL SPACE OVER  5* 5* 5 CELLS
================================================================================
Job sp5cws.rz.uni-karlsruhe.de.156990.0 stopped at 22.08.2002/16:51:11  (RC=139)

* I am using a Vanderbilt pseudopotential.
* No crash occurs when I do just wavefunction or geometry optimization.
* No crash occurs even when I do Car-Parinello MD with Cu2 molecule.
  (tested on 4 and 16 processors) 
* Crash occurs for both tested Cu slabs: with 48 and 96 atoms.
* Crash occurs for both OLDCODE and NEWCODE.

I am using a version of CPMD 3.5.2 that has at least two bugs fixed 
(one concerns MD and was fixed by some patch and the other was causing 
crashes when RESTART files where saved after the 400th MD step.)
I have not tested this behaviour on other platforms.
Below I add parts of my input file.

Thank you for your interest.
Martin Konopka.

&CPMD
  RESTART WAVEFUNCTIONS COORDINATES LATEST
  RESTFILE
    2
  STORE
    150
  MOLECULAR DYNAMICS CP
  TEMPERATURE
    1000.0D0
  MAXSTEP
    1000
  NOSE IONS MASSIVE
    1000.0D0 1000.0D0
  EMASS
    400.0D0
  TIMESTEP
    5.0D0
  ALEXANDER MIXING
    0.3D0
  SPLINE POINTS QFUNCTIONS
    2001
  CENTER MOLECULE OFF
  MEMORY BIG
&END

&DFT
  OLDCODE
  GRADIENT CORRECTION PBEX PBEC
  GC-CUTOFF
    5.0D-5
&END

&SYSTEM
  CELL VECTORS
    19.37545337626741472795D0  0.0D0  0.0D0  0.0D0  19.37545337626741472795D0
0.0D0  0.0D0  0.0D0  22.0D0
  TESR
    4
  CUTOFF
    25.0D0
  CHARGE
    0
&END

&ATOMS
*Cu.uspp BINARY NEWF TPSEU
  LMAX=D
  48
  0.0000000000    0.0000000000    15.4721327209
          ..........................
  14.5315900317    14.5315900317    8.6218754857
&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
-----------------------------------------