Dear sir :
I am sorry to disturb you. I want to inquire the echo ahout the result ahout the last problem . I try minimizing the crystal in accessories posted in my last email obeying your advice again , but it produced the wrong similar to the ones again .
Awaiting your early reply.
Best regards.
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2011-06-21
hanlu0366
发件人： David A Case
发送时间： 2011-06-13 21:46:50
收件人： AMBER Mailing List
抄送：
主题： Re: [AMBER] problems ahout simulating a molecular crystal
On Mon, Jun 13, 2011, hanlu0366 wrote:
>
> The fllowing result is sourcing from the parameters of locmem.f changed .
> minimazation:
>
> * NB pairs 1385 6666506 exceeds capacity ( 6666666)
> SIZE OF NONBOND LIST = 6666666
> SANDER BOMB in subroutine nonbond_list
> Non bond list overflow!
> check MAXPR in locmem.f
>
Older message:
> >
> > * NB pairs 1385 6666506 exceeds capacity ( 6666666)
> > SIZE OF NONBOND LIST = 6666666
It is really quite odd that the "capacity" number has not changed. Are you
sure that you recompiled the code after changing locmem.f, and that you are
running the new executable? You might have locmem print out the value of
maxpr (or maxpr_float) as soon as it is calculated, so you can follow what is
happening.
If you can't figure it out, you may need to post your prmtop and inpcrd files,
so that we can see if we can reproduce the problem.
....dac
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Received on Tue Jun 21 2011 - 07:30:04 PDT
