Dear all,
if I compare GPU-accelerated and CPU-only runs, I get significantly different
results/energies with
Gromacs 5.x. In contrast, with Gromacs 4.x everything is fine, i.e. no
difference between CPU-only runs and with GPU.
In short, with Gromacs 5.x using GPUs, I have lower total energy, hi
On Mon, Sep 22, 2014 at 9:44 AM, Machtens, Jan-Philipp <
j.macht...@fz-juelich.de> wrote:
> Dear all,
> if I compare GPU-accelerated and CPU-only runs, I get significantly
> different results/energies with
> Gromacs 5.x. In contrast, with Gromacs 4.x everything is fine, i.e. no
> difference betwee
]
Sent: Monday, September 22, 2014 10:25 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Different energies of GPU and CPU-only runs with
Gromacs 5.x
On Mon, Sep 22, 2014 at 9:44 AM, Machtens, Jan-Philipp <
j.macht...@fz-juelich.de> wrote:
> Dear all,
> if I
__
> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se [
> gromacs.org_gmx-users-boun...@maillist.sys.kth.se] on behalf of Mark
> Abraham [mark.j.abra...@gmail.com]
> Sent: Monday, September 22, 2014 10:25 AM
> To: Discussion list for GROMACS users
> Subject
_
> > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se [
> > gromacs.org_gmx-users-boun...@maillist.sys.kth.se] on behalf of Mark
> > Abraham [mark.j.abra...@gmail.com]
> > Sent: Monday, September 22, 2014 10:25 AM
> > To: Discussion
: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Different energies of GPU and CPU-only runs with
Gromacs 5.x
hi. can i get a link to the redmine issue?
I decided to install 4.6.7 instead of 5.0.1 because of this.
On Mon, Sep 22, 2014 at 5:52 AM, Mark Abraham
wrote:
> On Mon, Sep 22, 2014 at
