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 / [email protected] / 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 :- [email protected]
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