Dear all,
I used Gromacs3.3.1 to do a simulation about two proteins in water(tip3p).
I run two similar simulations, one for 2 cpus, while the other for 16 cpus.
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
users gmx-users@gromacs.org
To: Discussion list for GROMACS users gmx-users@gromacs.org
Subject: Re: [gmx-users] different results when using different number cpus
Date: Wed, 05 Dec 2007 14:10:06 +0100
Hi Dechang,
it is normal that results are not binary identical if you compare the
same MD system
Message: 4
Date: Wed, 05 Dec 2007 14:19:28 +0100
From: Berk Hess [EMAIL PROTECTED]
Subject: Re: [gmx-users] different results when using different number
cpus
To: gmx-users@gromacs.org
Message-ID: [EMAIL PROTECTED]
Content-Type: text/plain; format=flowed
Hi,
With Gromacs and (nearly
Hi Dechang,
it is normal that results are not binary identical if you compare the
same MD system on different numbers of processors. If you use PME then
you will probably get slightly different charge grids for 2 and for 16
processors - since the charge grid has to be divisible by the number of
1. how long is the simulation?
2. did you start from equilibration (with gen_vel=yes) or production md?
3. ...
On 12/5/2007 8:28 PM, Dechang Li wrote:
Dear all,
I used Gromacs3.3.1 to do a simulation about two proteins in water(tip3p).
I run two similar simulations, one for 2 cpus,
Yang Ye wrote:
1. how long is the simulation?
2. did you start from equilibration (with gen_vel=yes) or production md?
3. ...
On 12/5/2007 8:28 PM, Dechang Li wrote:
Dear all,
I used Gromacs3.3.1 to do a simulation about two proteins in water(tip3p).
I run two similar
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