[Pw_forum] segmentation fault

[Ari P Seitsonen]

Dear Vishal Gupta,

   Are you sure about your cell parametres? First dimension looks quite 
large (looks more like 200-400 cores), the third one very small. The 
number of k points is totally unrealistic (and with this size off cell 
would require _even_ a couple of orders of more cores) - sorry but do you 
know what you are doing? The pseudo potential would probably require much 
higher a cut-off, did you test it? Do you plan to run magnetic systems - 
nickel usually forms such.

   I would recommend that you start from a much more trivial system and try 
to understand these kind of calculations, and only then go for larger 
systems and high-performance cluster.

     Greetings from Paris,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Sat, 20 Jun 2015, Vishal Gupta wrote:

> Hi, I've been running an SCF calculation for a fee Ni system on High performance cluster but no matter how many processors I choose to run it, it always
> leads to segmentation fault :-
> mpirun noticed that process rank 0 with PID 6353 on node c7c exited on signal 11 (Segmentation fault).
> or excessive memory leakage.
> I mostly chose 6-20 processors but I've tried it once with 40 also.
> Input file :-
>  &CONTROL
>                  calculation = 'scf' ,
>                   pseudo_dir = '/home/vishalgupta/GB' ,
>                      
>  /
>  &SYSTEM
>                        ibrav = 0,
>                          nat = 44,
>                         ntyp = 1,
>                      ecutwfc = 55 ,
>  /
>  &ELECTRONS
>                  mixing_beta = 0.7 ,
>              diagonalization = 'cg' ,
>  /
> CELL_PARAMETERS angstrom 
>     22.271206224    0.000000000    0.000000000 
>      0.000000000   11.150000000    0.000000000 
>      0.000000000    0.000000000    1.500000000 
> ATOMIC_SPECIES
>    Ni   58.69340  Ni.pz-hgh.UPF 
> ATOMIC_POSITIONS angstrom 
> Ni      7.789220206286963     10.020142143601101      0.000000000000000
> Ni      0.000000000000000      0.000000000000000      0.000000000000000  ......
> 
> K_POINTS automatic
>   40 20 9   0 0 0 
> 
> Can somebody tell me where the problem lies ?
> Thank you
> 
> Vishal Gupta
> B.Tech. 2nd year Mechanical
> Indian Institute of Technology Ropar
> Rupnagar (140001), Punjab, India.
> Email :- vishal.gupta at iitrpr.ac.in
> 
> 
> 
>