[gmx-users] different results when using different number cpus

[Yang Ye]

1. how long is the simulation?
2. did you start from equilibration (with gen_vel=3Dyes) or production md=
?
3. ...

On 12/5/2007 8:28 PM, Dechang Li wrote:
>  Dear all,
> =09
> =A1=A1=A1=A1I used Gromacs3.3.1 to do a simulation about two proteins i=
n water(tip3p).
> I run two similar simulations, one for 2 cpus, while the other for 16 c=
pus.
> The two simulations have the same .gro, .top, and the same .mdp files. =
I found
> the results were not the same. In the 2 cpus simulation, the two protei=
ns=20
> run closer and closer. But they run apart in the 16 cpus simulation.
>    Is that normal the different results when using different number cpu=
s? The=20
> size of my simulation box is 9*7*7.
>
>
>
>
>
>
>
> Best regards,
>
> 2007-12-5
> =A1=A1=A1=A1=A1=A1=A1=A1=A1=A1=A1=A1=A1=A1=A1=A1
>
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D 			=09
> Dechang Li, PhD Candidate
> Department of Engineering Mechanics
> Tsinghua University
> Beijing 100084
> PR China=20
>
> Tel:   +86-10-62773779(O)=20
> Email: li.dc06 at gmail.com
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=A1=A1=A1=A1=A1=A1=A1=A1=
=A1=A1
>  =20
> -----------------------------------------------------------------------=
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>
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