dear sir :
I am sure that my sander is '~/amber11/bin/sander ' . The same errors happen when the value of cut changed is 8.
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960
---------------------------------------------------
* 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
2011-06-10
hanlu0366
发件人： David A. Case
发送时间： 2011-06-10 18:12:10
收件人： AMBER Mailing List
抄送：
主题： Re: [AMBER] problems ahout simulating a molecular crystal
On Fri, Jun 10, 2011, hanlu0366 wrote:
>
> The edition of Amber is Amber 11.
What output do you get if you type "which sander"? Is there any older version
of Amber on the computer you are using? Is there any possibility that you are
running an older version?
>
> &cntrl
> imin = 1,
> maxcyc = 500,
> ncyc = 250,
> ntb = 1,
> igb = 0,
> ntr = 0,
> cut = 16
> /
Don't use cut=16; please use the default value of 8.
....dac
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Received on Fri Jun 10 2011 - 06:00:03 PDT
