[sharp-discuss] hang when using sphcluster?

Claus Flensburg claus at globalphasing.com
Fri Apr 29 09:13:22 CEST 2011


Hi Francis,

On Thu, Apr 28, 2011 at 03:19:38PM -0600, Francis E Reyes wrote:
> Hi Sharpers
> 
> I've got a reasonable complete MIRAS heavy atom model (gives traceable  
> phases, ~5A) that contain a heavy atom cluster as one of the MIRAS  
> compounds. Up to now, out of four heavy atom clusters, the first one  
> has had the SPHCLUSTER definition. However, when I try to add the  
> sphcluster definition  (just to see if the PP for this cluster  
> increases, it currently drops below 1 at about 8A) to all my G-sites  
> for that compound (4 in total) and refine everything (with or without  
> external phase information) I get a hang in SHARP. I've had a job  
> running at 100% for a day now.
> 
> No clue from LIST.html or any of the files in that directory on what's  
> going on? 

nothing in the last: cycle_info_??_??.html file?

Does check_input.asc look right wrt. the SPHCLUSTER card?


> Wait longer?

no, sounds like the optimizer took a wrong turn at some stage.

In order for us to detect and fix this, could you send us offlist
the input files to reproduce this?


Regards,

ClAuS


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