[chimera-dev] Summit supercompuer

Eric Pettersen pett at cgl.ucsf.edu
Fri Jan 18 16:51:29 PST 2019


Hi Victor,
	You haven’t said anything about your motivation for porting Chimera to Summit, so it’s hard to provide good guidance here.  That disclaimer about the code means that you can in fact compile Chimera from the provided source, but the result will not be able to compute/show molecular surfaces or any attributes based on such calculations (such as solvent-exposed surface area).  Depending on why you need Chimera on Summit, this may or may not be good enough.  The other disclaimer in the code about getting the compile to work being challenging is absolutely true, so that should be taken into account when deciding what course of action you want to take from here.
	Another option to consider is compiling ChimeraX on Summit instead.  Again, since I don’t know your motivation I can’t say if ChimeraX’s current capabilities would meet your needs, but it seemed like something worth mentioning.

—Eric

> On Jan 18, 2019, at 8:31 AM, Victor Padilla-Sanchez <70padillasan at cua.edu> wrote:
> 
> Hi Eric,
> 
> The engineer at Oak Ridge says Summit architecture is incompatible:
> 
> SummitDev is based on the PowerPC (ppc64le) architecture, and is binary
>     incompatible with Chimera as it's distributed. The Chimera
>     documentation warns
>     that "it's not possible to re-compile a fully functional Chimera from
>     the
>     source code distributed here."
> 
> Do you know anyway around about this problem so we are able to install Chimera in Summit at Oak Ridge ?
> 
> Please let me know
> 
> Regards,
> 
> Victor
> 
> On Thu, Jan 10, 2019 at 1:34 PM Eric Pettersen <pett at cgl.ucsf.edu <mailto:pett at cgl.ucsf.edu>> wrote:
> Hi Victor,
> 	As far as we know, no one has specifically ported Chimera to Oak Ridge’s Summit.  I’m not sure why you would need Chimera to run on a supercomputer, but nonetheless Summit runs Red Had Enterprise 7.4, so I see no reason that the “headless” version of Chimera wouldn't just work.
> 
> —Eric
> 
> 	Eric Pettersen
> 	UCSF Computer Graphics Lab
> 
> 
>> On Jan 10, 2019, at 3:53 AM, Victor Padilla-Sanchez <70padillasan at cua.edu <mailto:70padillasan at cua.edu>> wrote:
>> 
>> Dear Chimera,
>> 
>> Would you tell me if someone has developed/ported Chimera to Summit supercomputer at Oak Ridge National Laboratory ?
>> 
>> Please let me know,
>> 
>> Thank you very much,
>> 
>> Victor Padilla-Sanchez, PhD
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