[CPMD-list] SIGNAL: Floating point exception

[Martijn Zwijnenburg]

Hi,

When I try to perform a MD run on a isolated molecule (29 atoms, 
of which 10 H, NPT ensemble) on 8 processors of a Cray T-3E I 
get the following error message:

SIGNAL: Floating point exception (floating point overflow)

 Beginning of Traceback (PE 0):
  Interrupt at address 0x80053a3e8 in routine 'SGEMM@'.
  Called from line 158 (address 0x80019d480) in routine 'RORTHO'.
  Called from line 35 (address 0x80019c8fc) in routine 'RORTOG'.
  Called from line 119 (address 0x80019aef4) in routine 'POSUPA'.
  Called from line 211 (address 0x80017c03c) in routine 'MDMAIN'.
  Called from line 123 (address 0x800179cf4) in routine 'MDPT'.
  Called from line 114 (address 0x800001774) in routine 'CPMD'.
  Called from line 3 (address 0x80000141c) in routine 
'CPMD_STUTTGART'.
  Called from line 475 (address 0x800000c94) in routine '$START$'.
 End of Traceback.
Floating exception (core dumped)

I notticed that there is an influence of the cutoff. At a cutoff of 80 it 
runs 10 steps before crashing, while at 40 it runs 327 steps before 
crashing with the same error message. 
What could be the reason for this floating point overflow? The 
influence of the cutoff sugests something with lack of memory but I 
can not combibe that with a floating poitn overflow. Anyway, all 
sugestions are welcome.

Regards,

Martijn Zwijnenburg

-------------------------------------------------------------------------
Martijn Zwijnenburg
Lab. of Applied Organic Chemistry and Catalysis
Delft University of Technology
Julianalaan 136
2628 BL Delft
The Netherlands
Tel: 0031-(0)152782691
Fax: 0031-(0)152784700
e-mail: M.A.Zwijnenburg at tnw.tudelft.nl
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