[CPMD-list] segmentation fault occurred
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zjl860726 at yahoo.com.cn
Wed Apr 2 07:12:01 CEST 2008
Dear all,dear Axel
i am a abecedarian for cpmd. nowdays, i just do the "4 DAY"exercises ,and want to learn how to use cpmd for a md calculation. when i come to "DAY3", an error occured. the inp3 's content is
&CPMD
PROPERTIES
RESTART WAVEFUNCTION
&END
&PROP
CHARGES
&END
&DFT
FUNCTIONAL PBE
&END
&SYSTEM
SYMMETRY
1
CELL
15.0000 1.0 1.0 0 0 0
CUTOFF
70.0
&END
&ATOMS
*O_MT_PBE.psp KLEINMAN-BYLANDER
LMAX=P
1
0.0000 -0.1267 0.0000
*H_MT_PBE.psp
LMAX=S
2
0.0000 1.0058 1.4524
0.0000 1.0058 -1.4524
&END
i finished the inp1,inp2 smoothly,but when it comes to inp3,the programe stopped, giving me following information,
"forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cpmd311 000000000063A05E Unknown Unknown Unknown
cpmd311 0000000000403ACC Unknown Unknown Unknown
cpmd311 0000000000403666 Unknown Unknown Unknown
cpmd311 000000000040362A Unknown Unknown Unknown
Unknown 0000003CC0C1C3FB Unknown Unknown Unknown
cpmd311 000000000040356A Unknown Unknown Unknown
"
i met this problem" segmentation fault occurred " several times before.
how can i to deal with it?
thanks!
Allen
---------------------------------
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