you should use ntc=2
On Mon, Feb 2, 2009 at 8:32 AM, oguz gurbulak <gurbulakoguz.gmail.com>wrote:
> Dear All,
>
> I'm trying to run a md simulation on parallel PMEMD. I have 6
> equilibration
> file with rising the temperature for 50 K ( 0-273 K ). My first
> equilibration file is in below. I used ntc=3, ntf=3, and I got this error
> in
> output file :
>
> 3. ATOMIC COORDINATES AND VELOCITIES
>
> --------------------------------------------------------------------------------
>
>
>
> begin time read from input coords = 0.000 ps
>
> Number of triangulated 3-point waters found: 0
> this parallel version only works for ntc < 3
>
> Isn't it possible to use ntc=3, ntf=3, on parallel PMEMD ? Or I should just
> use ntc=2, ntf=2, on parallel PMEMD . or I can only use sander with ntc=3,
> ntf=3, ? Could you help me to slove this problem ?
>
> Thanks in advance.
>
>
> MD equilibration
> &cntrl
> imin=0, irest=0, nstlim=5000000, dt=0.002, ntx=1,
> ntc=3, ntf=3, ntpr=2000, ntwx=2000, ntwr=2000, ntwe=2000, ntwv=2000,
> cut=9.825, ntb=1, ntp=0, ntr=0, ntt=1,tautp=2.0,
> tempi=0.0, temp0=50.0,
> /
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Received on Wed Feb 04 2009 - 01:18:17 PST
