From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Mon Sep 08 2014 - 08:43:00 CDT
Yes, those are serial interfaces. You can also write whatever parallel
calculation you want in Charm++. It's hard to give advice without having
some idea of what you are trying to accomplish.
Jim
On Mon, 8 Sep 2014, Norman Geist wrote:
> Am I right in assuming that I will have to do it in serial than?
>
> Norman Geist.
>
>
>> -----Ursprüngliche Nachricht-----
>> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
>> Auftrag von Norman Geist
>> Gesendet: Montag, 8. September 2014 08:20
>> An: 'Jim Phillips'
>> Cc: Namd Mailing List
>> Betreff: AW: AW: namd-l: Question to NAMD source
>>
>> Thanks a lot, I'll see how far I can get ;)
>>
>> Norman Geist.
>>
>>> -----Ursprüngliche Nachricht-----
>>> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
>>> Auftrag von Jim Phillips
>>> Gesendet: Freitag, 5. September 2014 21:35
>>> An: Norman Geist
>>> Cc: namd-l_at_ks.uiuc.edu
>>> Betreff: Re: AW: namd-l: Question to NAMD source
>>>
>>>
>>> That's what TclForces and the rest of the GlobalMasterXXX hierarchy
>> is
>>> for. Take a look at GlobalMasterEasy.C for a simple template.
>>>
>>> There is also extForces, which passes the entire structure to an
>>> external
>>> program at each step, that could be easily modified to do an internal
>>> calculation.
>>>
>>> Jim
>>>
>>>
>>> On Fri, 5 Sep 2014, Norman Geist wrote:
>>>
>>>> Well, couldn't I just send from each patch the particular atoms
>> which
>>> I need
>>>> to be available global to patch0 and let patch0 redistribute the
>> full
>>> list
>>>> to all other patches again? How would a simple example of such a
>>> message
>>>> passing look like?
>>>>
>>>> Norman Geist.
>>>>
>>>>
>>>>> -----Ursprüngliche Nachricht-----
>>>>> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
>>>>> Auftrag von Norman Geist
>>>>> Gesendet: Freitag, 5. September 2014 08:32
>>>>> An: 'Jim Phillips'
>>>>> Cc: Namd Mailing List
>>>>> Betreff: AW: namd-l: Question to NAMD source
>>>>>
>>>>> Hi, thanks for answering.
>>>>>
>>>>> I want to implement some kind of special boundary condition. I've
>>>>> implemented all the stuff already like the SpericalBC. But now
>> from
>>>>> within
>>>>> the doForce() I need to measure distances to atoms which are in
>>> another
>>>>> patch. Any idea?
>>>>>
>>>>> Norman Geist.
>>>>>
>>>>>> -----Ursprüngliche Nachricht-----
>>>>>> Von: Jim Phillips [mailto:jim_at_ks.uiuc.edu]
>>>>>> Gesendet: Donnerstag, 4. September 2014 18:26
>>>>>> An: Norman Geist
>>>>>> Cc: Namd Mailing List
>>>>>> Betreff: Re: namd-l: Question to NAMD source
>>>>>>
>>>>>>
>>>>>> You don't. The coordinates of all atoms are generally not
>>> available
>>>>> to
>>>>>> a
>>>>>> single node. What are you trying to do? There may be a better
>>> way.
>>>>>>
>>>>>> Jim
>>>>>>
>>>>>>
>>>>>> On Thu, 4 Sep 2014, Norman Geist wrote:
>>>>>>
>>>>>>> Hey experts,
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>> how would I access ALL atoms coordinates not only current patch
>>>>> from
>>>>>> within
>>>>>>> f.i. ComputeSphericalBC::do_force ??
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>> Thanks
>>>>>>>
>>>>>>>
>>>>>>>
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