pushyami atluri wrote:
hey,
i am trying to simulate zirconia and i have mentioned my efforts before.
when i am trying to simulate a simple 4nm particle at the end of the run
i get a amorphous system.same thing when i am trying for a 10nm particle
the run takes a pretttttyyyyyyy long time to even start.the 4nm
particle run finishes in 20 min and for the 10nm it doesnt even start in
40 minutes.so can u pleasee tell me what can be the problem..is it just
the processor speed or t values of forces going bersek because i get a
amorphous system at the end???
Would you want to read this and spend your valuable time trying to help
someone who hasn't taken the trouble to capitalise suitable words or use
a spell-checker? I appreciate that English may not be your first
language, but if you want free help, you need to make it easy for people
to give it. That means constructing a sound description of your problem,
and preferably think carefully about what you're doing in the first place.
Your topology is broken and you should work with tiny systems and
simulate short periods until you work out what's wrong with it.
here is my topology.
thanx a lot in advance.
;topology file
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
2 1 no 1.0
1.0
[ atomtypes ]
;name mass charge ptype c6 c12
OX 15.99940 -1.30 A 2348.3193 0.0547148 51.712e-28
ZR 91.22420 2.70 A 0.0000000 0.0000000 0.0000000
[ nonbond_params ]
; i j func a b c6
OX OX 2 2348.3193 0.0547148 51.712e-28
ZR OX 2 9.512e+04 0.0376000 0.0000000
; ZR ZR 2 0.0000000 1.0000000 0.0000000
[ moleculetype ]
ZR 3
[ atoms ]
1 ZR 1 DP ZR 1 -1.3 91.22420
[ moleculetype ]
OX 3
[ atoms ]
1 OX 1 DP OX 2 2.7 15.99940
[ system ]
ZIRCONIA
[ molecules ]
ZR 7932
OX 15835
For a start, what is the total charge of this system? Why do the charges
of OX and ZR differ in different places? Why are there no Zr-Zr L-J
interactions?
Mark
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