problems running UNIX CCP4 version of HASSP

Michael Sintchak mds at portal.vpharm.com
Thu Sep 15 07:45:21 EST 1994


Greetings.

I am having problems running the UNIX CCP4 version of HASSP and was hoping
someone could help me out.  When I run the program with the following
input file, it seems to run part way and then just sits there.

>  REGION 0. .5 0. .5 0. .5
>  SPACEGROUP 19
>  DISCR 1.2
>  MPEAKS 4
>  SEARCH_METHOD SINGLE 

The tail end of the output I get is the following:

> SINGLE-ATOM HARKER SEARCH WILL BE PERFORMED.
> CONSISTENT SETS OF SITES WILL BE GENERATED BASED ON TWO-SITE SOLUTIONS.
>
> INPUT PATTERSON MAP HAS   151552 ELEMENTS  AND AN RMS VALUE OF     0.27760E-01, 
> SCALED TO 1000.0
> NUMBER OF DEGREES OF FREEDOM IN PATTERSON MAP WHICH IS ABOUT
> EQUAL TO THE NUMBER OF PEAKS+VALLEYS IN MAP:       6790
>
> LIST OF ISOLATED PATTERSON PEAKS: GENERAL POSITIONS.
>
>   PEAK         X         Y         Z         HEIGHT
>
>     1         0.641     0.703     0.347     564.35    

At this point, it just sits there.  After a little debugging,
it appears that the program is running some kind of infinite loop in
subroutine PATPK().  I've spoken to a few people and RTFM, but so far
have seen nothing mentioned about this problem.  If anyone has heard of
this problem and can provide some insight, it would be greatly
appreciated.

Thanks in advance for your help.
-- 
=====================================================================
Mike Sintchak
Vertex Pharmaceuticals, Inc.    Cambridge, MA
mds at portal.vpharm.com




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