[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [ccp4bb]: REFMAC5 under CCP4 4.1

***  For details on how to be removed from this list visit the  ***
***    CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html    ***

"David J. Schuller" wrote:

> hi,
> I tried running REFMAC5 with identical script and input i used a couple
> months ago.  back then, it was stable.  now, it distorts my protein
> terribly and the R factor climbs from 0.24 up to 0.55.  the differences:
> 1) back then I was using a Digital Unix Alpha, now i am on Linux (I hope
> this is irrelevant)
> 2) back then I was using an early release of REFMAC5 under CCP4 4.0.1. now
> I am using CCP4 v4.1 with the REFMAC5 release contained therein.
> is there either a bug or a required change to input scripts?  I couldn't
> check the PROBLEMS page as the CCP4 web site seems to be down this
> weekend. (i hope the mailing lists are working)
> here's my script, the output of the new run and the diff between that and
> the old run are attached.
> thanks,

Hi David,

It is linux 7.0 problem. To be precise it is optimisation of g77 compilers
problem. I have tested on older
version of linux and things work o.k. Problem arises for codes like

DO    I=1,N



At the moment cure is to compile with O0 (ccp4 library as well as programs).
Programs will run slower but will


Garib N. Murshudov, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 62 87, work:  +44 (1904) 43 25 65