[CPMD-list] Segmentation faults

[Holger Hesske]

Dear CPMD-users,

As I wrote, i got discontinous behaviour in restarting a MD-calculation. But
after I got a lot of advices (thanks for the quick replies), I try to change
several things. 
I run MD-simulation for small isolated systems containing methylamine and
H3O+ or comparable molecules. For test purposes I run very short times (100
steps of 5 a.u.) and then try to RESTART it. But when I use RESTART CELL the
 program stops with Segmentation fault error before even one step of
dynamics is done.
The last written output is

***  ATOMWF | THE NEW SIZE OF THE PROGRAM IS  63225 Bytes ***


Irritated with this results I started a new long MD run (10000 steps) but
also SEGMENTATION FAULT arises after 611 steps of the Simulation (every kind
of system!)
Maybe it is my system (CPMD 3.7.2 at an SGI ORIGIN / IRIX 6.5.22) but I did
a lot of geometric optimsations before. And it had worked fine.....
For Clearance I Put the Input in this mail. Hope anybody could help......

Thanks in advance 

Holger

INPUT

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

MOLCEULAR DYNAMICS
TIMESTEPS ELECTRONS 
4
TIMESTEP IONS
5
SPLINE POINTS 
1500
TEMPERATURE
298
TEMPCONTROL IONS
298 5
MAXSTEP 
10000
TRAJECTORY XYZ SAMPLE
5
&END

&SYSTEM
ANGSTROM
CELL ABSOLUTE DEGREE
10.0 10.0 10.0 90.0 90.0 90.0
SYMMETRY
0
POINT GROUP
AUTO
CUTOFF
22
400eV

CHARGE 
1 
SCALE
TESR 
1 1 1
&END
&DFT
FUNCTIONAL BLYP
&END

&ATOMS
*H_SG_BLYP Kleinman-Bylander
LMAX=S
8
..
..
*O_SG_BLYP Kleinman-Bylander
LMAX=P
1
..
*N_SG_BLYP Kleinman-Bylander
LMAX=P
1
..
*C_SG_BLYP Kleinman-Bylander
LMAX=P
1
...

ISOTOPE
2.000
15.999
14.008
12.000

CONSTRAINTS
FIX COORDINATES
3
1 0 0 1
9 0 0 0
10 0 0 0
END CONSTRAINTS
&END

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