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

[Mark Abraham]

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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