[CPMD-list] Segmentation faults

[Axel Kohlmeyer]

On Fri, 30 Apr 2004, Holger Hesske wrote:

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

hi,

two comments: 

- RESTART CELL is for runs with a variable cell, so there is not much 
  of a point in using it for an isolated molecule case.

- OTOH, cpmd should not segfault in that case, so you definitely have 
  found a bug. i _think_ this is a bug that was fixed in the current
  development version some time ago. would you mind sending me your 
  full input files (initial and restart), so i can get final proof 
  (_my_ test examples work for the development version of cpmd).

TIA,
	axel kohlmeyer.

HH> The last written output is
HH> 
HH> ***  ATOMWF | THE NEW SIZE OF THE PROGRAM IS  63225 Bytes ***
HH> 
HH> 
HH> Irritated with this results I started a new long MD run (10000 steps) but
HH> also SEGMENTATION FAULT arises after 611 steps of the Simulation (every kind
HH> of system!)
HH> Maybe it is my system (CPMD 3.7.2 at an SGI ORIGIN / IRIX 6.5.22) but I did
HH> a lot of geometric optimsations before. And it had worked fine.....
HH> For Clearance I Put the Input in this mail. Hope anybody could help......
HH> 
HH> Thanks in advance 
HH> 
HH> Holger
HH> 
HH> INPUT
HH> 
HH> &CPMD
HH> FILEPATH
HH> /usr/local/CPMD/OUTPUTS/METHYLAMINE/
HH> 
HH> MOLCEULAR DYNAMICS
HH> TIMESTEPS ELECTRONS 
HH> 4
HH> TIMESTEP IONS
HH> 5
HH> SPLINE POINTS 
HH> 1500
HH> TEMPERATURE
HH> 298
HH> TEMPCONTROL IONS
HH> 298 5
HH> MAXSTEP 
HH> 10000
HH> TRAJECTORY XYZ SAMPLE
HH> 5
HH> &END
HH> 
HH> &SYSTEM
HH> ANGSTROM
HH> CELL ABSOLUTE DEGREE
HH> 10.0 10.0 10.0 90.0 90.0 90.0
HH> SYMMETRY
HH> 0
HH> POINT GROUP
HH> AUTO
HH> CUTOFF
HH> 22
HH> 400eV
HH> 
HH> CHARGE 
HH> 1 
HH> SCALE
HH> TESR 
HH> 1 1 1
HH> &END
HH> &DFT
HH> FUNCTIONAL BLYP
HH> &END
HH> 
HH> &ATOMS
HH> *H_SG_BLYP Kleinman-Bylander
HH> LMAX=S
HH> 8
HH> ..
HH> ..
HH> *O_SG_BLYP Kleinman-Bylander
HH> LMAX=P
HH> 1
HH> ..
HH> *N_SG_BLYP Kleinman-Bylander
HH> LMAX=P
HH> 1
HH> ..
HH> *C_SG_BLYP Kleinman-Bylander
HH> LMAX=P
HH> 1
HH> ...
HH> 
HH> ISOTOPE
HH> 2.000
HH> 15.999
HH> 14.008
HH> 12.000
HH> 
HH> CONSTRAINTS
HH> FIX COORDINATES
HH> 3
HH> 1 0 0 1
HH> 9 0 0 0
HH> 10 0 0 0
HH> END CONSTRAINTS
HH> &END
HH> 
HH> 

-- 


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Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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