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

[Johnny Lu]

ah. not any more. http://redmine.gromacs.org/issues/573

On Tue, Sep 16, 2014 at 10:19 AM, 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?
> Where can I find the official compilation switches for power7 (xlc or gcc)?
>
>
> 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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