[CPMD-list] g-vector ordering

[Atte Sillanpää]

Hello all,

I've run to a mysterious problem. An MD run crashed because of some
unexplicable reason during writing the restart file possibly due to
the platform related problems. I had, however, successfully already
calculated thousands of steps. Now it seems, that I can neither
restart nor start from scratch the run. I keep getting the following
lines:

 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
     0    1111    8895       9     102     414      16       1
     1    1110    8880       9     104     412      16       1
     2    1108    8884       9     104     412      16       1
     3    1106    8880       9     104     412      16       1
     4    1110    8878       9     104     412      16       1
     5    1110    8840       9     103     411      16       1
     6    1118    8874       9     104     412      16       1
     7    1114    8874       9     104     412      16       1
  GORDER| PROGRAMING ERROR. INFORM THE PROGRAMER
  GORDER| PROGRAMING ERROR. INFORM THE PROGRAMER
                G=0 COMPONENT ON PROCESSOR :     5
 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA

after which the program proceeds a few lines and crashes:

 INITIALIZATION TIME:                               60.95 SECONDS

 ***    WFOPTS| THE NEW SIZE OF THE PROGRAM IS   89595 kBYTES ***
 ***     PHFAC| THE NEW SIZE OF THE PROGRAM IS   89595 kBYTES ***
 ***    ATOMWF| THE NEW SIZE OF THE PROGRAM IS   89595 kBYTES ***
Abort (core dumped)
Abort (core dumped)
Abort (core dumped)

Any ideas what this is about? I have two other similar runs in the
same machine (alpha cluster) running without problems. Actually, the
same calculation using 4 nodes works ok.

Cheers,

Atte

 atte.sillanpaa at oulu.fi		+358 (0)8 553 1681 (work), KE 368
 Dept. of Physical Chemistry	+358 (0)40 592 7369 (gsm)
 PO-BOX 3000
 FIN-90014 University of Oulu
 FINLAND
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