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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