AMBER Archive (2006)

Subject: Re: AMBER: Problem in running umbrella sampling

From: Sai Kumar Ramadugu (compchem123_at_gmail.com)
Date: Sun Feb 12 2006 - 23:22:49 CST

Dear Dr. Case,
   I tried removing the &rst and replaced it with the /. But there is no
change in the behavior. The job gets terminated. Yes it is IBM P690 machine
with 16 processors.
   Can u suggest me any thing else?
Thanks and regards,
   Sai

On 2/13/06, David A. Case <case_at_scripps.edu> wrote:
>
> On Mon, Feb 13, 2006, Sai Kumar Ramadugu wrote:
>
> > 1525-090 The NAMELIST READ statement cannot be completed because an
> > incorrect character was encountered in a NAMELIST group name or item
> name.
>
> > &rst
> > ixpk= 0, nxpk= 0, iat= 361, -1, r1= 2.30, r2= 5.80, r3= 5.80, r4=
> 8.67,
> >
> > rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
> > igr2= 433, 434, 435,
> > &end
> ^^^^
>
> Try removing the "&end" and replacing it with "/". This sounds
> suspiciously
> like an IBM system (is it?), or similar that might be very picky about
> using
> a non-standard namelist end.
>
> Of course, it might be something completely different.
>
> ...good luck...dac
>
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