On Fri, Feb 26, 2016 at 3:34 PM, Gerald Monard
<Gerald.Monard.univ-lorraine.fr> wrote:
>
> I am not that convinced by the disk space: when I gzip my text file, I
> usually get smaller files that the netcdf ones. However, I do agree that
> they are more convenient to handle and faster to process with cpptraj.
Don't forget they are also higher precision and less error-prone (e.g.
1 corrupted frame won't prevent processing subsequent frames). Also,
should you happen upon it 5 years from now you will have an easier
time figuring out what topology it belongs to since # atoms are stored
in the file.
-Dan
>
> G.
>
>>>
>>> On 02/26/2016 09:55 PM, Hai Nguyen wrote:
>>>> +100 for setting ioutfm=1. It's really pain to analyze and store text file.
>>>> Users tend to follow what developers suggest or set, so this is big favor
>>>> for them too.
>>>>
>>>> I am neutral about ntxo=2
>>>>
>>>> Hai
>>>>
>>>> On Friday, February 26, 2016, Ross Walker <ross.rosswalker.co.uk> wrote:
>>>>
>>>>> Hi All,
>>>>>
>>>>> We still have ioutfm=0 as default in git master for pmemd.
>>>>>
>>>>> Is there any reason we couldn't make ioutfm=1 the default for AMBER 16?
>>>>> This can give some real performance benefits, especially on systems shared
>>>>> filesystems.
>>>>>
>>>>> Secondary question - could we also make ntxo=2 default at the same time?
>>>>> (not as critical now ntwr = nstlim by default).
>>>>>
>>>>> All the best
>>>>> Ross
>>>>>
>>>>> /\
>>>>> \/
>>>>> |\oss Walker
>>>>>
>>>>> ---------------------------------------------------------
>>>>> | Associate Research Professor |
>>>>> | San Diego Supercomputer Center |
>>>>> | Adjunct Associate Professor |
>>>>> | Dept. of Chemistry and Biochemistry |
>>>>> | University of California San Diego |
>>>>> | NVIDIA Fellow |
>>>>> | http://www.rosswalker.co.uk | http://www.wmd-lab.org |
>>>>> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk <javascript:;> |
>>>>> ---------------------------------------------------------
>>>>>
>>>>> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
>>>>> be read every day, and should not be used for urgent or sensitive issues.
>>>>>
>>>>>
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>
> --
> ____________________________________________________________________________
>
> Prof. Gerald MONARD
> SRSMC, Université de Lorraine, CNRS
> Boulevard des Aiguillettes B.P. 70239
> F-54506 Vandoeuvre-les-Nancy, FRANCE
>
> e-mail : Gerald.Monard.univ-lorraine.fr
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>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
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Received on Fri Feb 26 2016 - 15:00:06 PST
