Re: [ccp4bb]: Molrep, chapter 2

[Tommy Wang <chernhoe@ima.org.sg>]

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Hi there Scapin, I have encountered precisely the same problem as u did. But 
thank goodness, I believe I have the memory problem figured out. What I did 
was to do the rotation and translation functions separately, and I set the 
limits in 
'main_molrep_mtz.f' as shown below :

PARAMETER ( MEMORY  = 100 000 000 )
~
PARAMETER ( NCRDMAX = 10 000 000  )

The second parameter has to be increased as u increase the first parameter, 
otherwise u will get another error message that says u have an insufficient 
number of atoms. As for the RESMAX thing, I think u need to remove the SIM 
and COMPL cards and control it using the RAD card. The RESMAX card per se 
does not work at all. To speed up your calculations. U can switch off the DOC 
and especially the SURF card if u have a big molecule. Just fix, orient and 
polyalanise the model before u start and that saves at least an hour of 
computer time.

best regards
Tommy Wang



On Thursday 23 May 2002 02:25, Scapin, Giovanna wrote:
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>
> Now (as a follow-up of my previous message) it gets really interesting: I
> increased MEMORY to 20,000,000 and this is the error I get:
>
>   ERROR: in subroutine: READER_TRP:
>  KERR,JERR,IND_SCR,IND_MAX,MEMORY_SCR:           0           1     6701748
>       1123782    10000000
>   Total memory     :    19999998
>         memory_pool:     4999998
>         memory_CF  :     5000000
>         memory_SCR :    10000000
>   ERROR: trpack: not memory enough:     19500567  >     19999998
>
>          change parameter MEMORY in main_molrep.f or
>          in main_molrep_mtz.f for CCP4 version of MOLREP
>          MEMORY =    20001000 (aprox)
>   Total memory_new     :    20001000
>         memory_pool_new:     5000250
>         memory_CF_new  :     5000250
>         memory_SCR_new :    10000500
> <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
>  MOLREP 7.3.01:  Failure
>  MOLREP 7.3.01:  Failure
>
>
> I am starting to think that there is something else here.  Any hints?
> And what about my RESMAX (always 3 no matter what I set it to)?
>
> Thanks
>
> Giovanna
>
> Giovanna Scapin
> Structural Biology
> Merck Research Labs.
> (732)594-8429
>
>
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