[CPMD-list] Segmentation fault using Nose-thermostat

[Axel Kohlmeyer]

On Tue, 18 May 2004, Holger Hesske wrote:


HH> Dear users!

hi,

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

hmmm, this is difficult to figure out from the information in your mail.
you may have tripped over a bug that has already been fixed.  would you 
mind sending me your full input file, so that i can check it against 
the latest developer version.

TIA,
	axel.

p.s.: you are using a very small plane wave cutoff, typical for ultrasoft
pseudopotentials. if the pseudopotentials you are using, are really 
goedecker pseudopotentials (as indicated by the name of the files), you 
probably need something like 100-120ryd for your system.

HH> 
HH> Thanks in advance
HH> Holger 
HH> 
HH> 
HH> Holger Heßke
HH> Institut für Anorganische Chemie
HH> TU DRESDEN
HH> 
HH> The last lines in the output are
HH> ---
HH> Atomic coordinates and velocities are read from File Geometry
HH> 
HH> *** PHFAC | the new size of the program is 74924 kBytes ***
HH> ---
HH> The input are for example:
HH> 
HH> &CPMD
HH> FILEPATH /usr/local/CPMD/OUTPUTS/
HH> 
HH> MOLECULAR DYNAMICS
HH> CONVERGENCE
HH>  1.0e-5 1.0e-4
HH> RESTART GEOFILE WAVEFUNCTION LATEST
HH> SPLINE POINTS 
HH> 1500
HH> EMASS
HH> 600
HH> TEMPERATURE
HH> 400
HH> NOSE IONS MASSIVE
HH> 400.0 2500.0
HH> NOSE ELECTRONS
HH> 0.02 10000.0
HH> MAXSTEP
HH> 1000
HH> TRAJECTORY XYZ SAMPLE
HH> 10
HH> &END
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> CHARGE
HH> 1
HH> CUTOFF
HH> 25
HH> 400eV
HH> SCALE
HH> TESR
HH> 1 1 1
HH> &END
HH> &DFT
HH> NEWCODE
HH> FUNCTIONAL BLYP
HH> GC-CUTOFF
HH> 1.0e-6
HH> &END
HH> &ATOMS
HH> H_SG_BLYP
HH> ....
HH> O_SG_BLYP
HH> ....
HH> N_SG_BLYP
HH> ....
HH> CONSTRAINTS
HH> ..
HH> ..
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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