[CPMD-list] Segmentation fault using Nose-thermostat

[Holger Hesske]

Dear users!

After a lot of well running MD´s with TEMPCONTROL IONS, I´ve tried to use
the Nose-Hoover-thermostat for producing proton-transfer in an ammonia-water
bulk.
But in any case (NOSE IONS.... NOSE ELECTRONS or both, even MASSIVE or
ULTRA) the program stops with Segmentation fault.
Every try leads to this error and I´m very appreciated if anybody could give
me a hint. Maybe I´m missing something?

Thanks in advance
Holger 


Holger Heßke
Institut für Anorganische Chemie
TU DRESDEN

The last lines in the output are
---
Atomic coordinates and velocities are read from File Geometry

*** PHFAC | the new size of the program is 74924 kBytes ***
---
The input are for example:

&CPMD
FILEPATH /usr/local/CPMD/OUTPUTS/

MOLECULAR DYNAMICS
CONVERGENCE
 1.0e-5 1.0e-4
RESTART GEOFILE WAVEFUNCTION LATEST
SPLINE POINTS 
1500
EMASS
600
TEMPERATURE
400
NOSE IONS MASSIVE
400.0 2500.0
NOSE ELECTRONS
0.02 10000.0
MAXSTEP
1000
TRAJECTORY XYZ SAMPLE
10
&END
&SYSTEM
ANGSTROM
CELL ABSOLUTE DEGREE
10.0 10.0 10.0 90.0 90.0 90.0
SYMMETRY 
0
POINT GROUP
AUTO
CHARGE
1
CUTOFF
25
400eV
SCALE
TESR
1 1 1
&END
&DFT
NEWCODE
FUNCTIONAL BLYP
GC-CUTOFF
1.0e-6
&END
&ATOMS
H_SG_BLYP
....
O_SG_BLYP
....
N_SG_BLYP
....
CONSTRAINTS
..
..
END CONSTRAINTS
&END

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