Re: [gmx-users] Gromacs on Intel Xeon and AMD Opteron

2013-09-11 Thread Mark Abraham
__ > From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf > of Mark Abraham [mark.j.abra...@gmail.com] > Sent: 11 September 2013 14:13 > To: Discussion list for GROMACS users > Subject: Re: [gmx-users] Gromacs on Intel Xeon and AMD Opteron > > Hm

RE: [gmx-users] Gromacs on Intel Xeon and AMD Opteron

2013-09-11 Thread Xu, Jianqing
> From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf > of Mark Abraham [mark.j.abra...@gmail.com] > Sent: 11 September 2013 10:56 > To: Discussion list for GROMACS users > Subject: Re: [gmx-users] Gromacs on Intel Xeon an

Re: [gmx-users] Gromacs on Intel Xeon and AMD Opteron

2013-09-11 Thread Mark Abraham
s-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf > of Mark Abraham [mark.j.abra...@gmail.com] > Sent: 11 September 2013 10:56 > To: Discussion list for GROMACS users > Subject: Re: [gmx-users] Gromacs on Intel Xeon and AMD Opteron > > It's not clear whether

RE: [gmx-users] Gromacs on Intel Xeon and AMD Opteron

2013-09-11 Thread Xu, Jianqing
...@gromacs.org] on behalf of Mark Abraham [mark.j.abra...@gmail.com] Sent: 11 September 2013 10:56 To: Discussion list for GROMACS users Subject: Re: [gmx-users] Gromacs on Intel Xeon and AMD Opteron It's not clear whether you are reporting single points or post-equilibration time averages, but eithe

Re: [gmx-users] Gromacs on Intel Xeon and AMD Opteron

2013-09-11 Thread Mark Abraham
It's not clear whether you are reporting single points or post-equilibration time averages, but either way you must expect differences. MD simulations are chaotic. However, the long-time ensemble averages should agree well - that's the point of the simulation. Mark On Wed, Sep 11, 2013 at 10:35 A