[gmx-users] Compatibility of Files Between Version, Precision, and Compilation

[Johnny Lu]

Will gromacs 4.5 double precision (which has altivec support) run faster on
the power7 cluster than 4.6.7 or 5.0.1?
Are there any bugs that I have look out if I use gromacs 4.5 double
precision mdrun on a cluster that only has cpu?


On Tue, Sep 16, 2014 at 11:20 AM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> On Tue, Sep 16, 2014 at 4:19 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
>
> > that machine without sse2 is a power7 cluster.
> > It has altivec 128 simd. I wonder if gromacs can use that?
> >
>
> Not right now. Maybe in future GROMACS versions.
>
>
> > Where can I find the official compilation switches for power7 (xlc or
> gcc)?
> >
>
> -O3 and hope the compiler is better than any ever made.
>
> Mark
>
>
> > On Tue, Sep 16, 2014 at 10:03 AM, Mark Abraham <mark.j.abraham at gmail.com
> >
> > wrote:
> >
> > > On Tue, Sep 16, 2014 at 3:06 PM, Johnny Lu <johnny.lu128 at gmail.com>
> > wrote:
> > >
> > > > Hi.
> > > >
> > > > For cpt, gro, edr, and trr files, can I continue from one version
> (4.66
> > > or
> > > > 5.01) and precision (single or double), with gromacs of another
> version
> > > > (4.6.6, or 5.0.1), precision,
> > >
> > >
> > > Yes, if the relevant features are implemented in both versions. But you
> > > should never want to do that.
> > >
> > > > and on another machine?
> > >
> > > Always
> > >
> > > So far, it seems that tpr file compiled on a machine with sse2 and
> > gromacs
> > > > 4.6.6 double precision causes segmentation fault on another machine
> > > without
> > > > sse2 and with gromacs 4.6.6 double precision.
> > > >
> > >
> > > Extremely unlikely. The .tpr file format has been no-problems portable
> > for
> > > about a decade ;-) But if the machine doesn't even have SSE2, then it
> is
> > > only good for warming your coffee.
> > >
> > > Mark
> > >
> > > Thank you (again).
> > > > --
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