Dear Olga,
I always run SHELXC/D/E from hkl2map because of the nice graphical
diagnostics while the programs are running.
If you start hkl2map, give any project name and choose 'more options'
you will be able to specify that you need more memory.
From your comment I suspect that you are using an old single CPU
version of SHELXD. The current version uses all available
CPUs and is much faster; it is available via
http://shelx.uni-ac.gwdg.de/SHELX/ My reason for suspecting this is that I
changed the -L default for the multi-CPU version to allow finer control
of the memory. otherwise it can be tricky to run the 32-bit
version with a large number of CPUs on a large structure. So for the old
single CPU version you probably need -L2 and for the
current multi-CPU version version -L20 when running the programs from
the command line for your large (MAD?) problem.
I don't know how this is handled by CCP4i, but I'm sure that someone on
this list will be able to help.
Best wishes, George
On 06/05/2013 06:39 PM, Olga Moroz wrote:
Dear All,
I am trying to run shelx c/d/e from ccp4 interface (latest updated version of
CCP4). The program terminates with message:
"Arrays too small to generate reflection data -try -L1". (Which, as I
understand, means I have too many reflections, and that one way around the problem
is to use lower resolution).
However, the question is - where should I put this -L1 flag from the interface?
In the command line it would, probably, have been shelxe -l1
But if I use a "run and view command scripts" option, there is no obvious place
to put it.
Many thanks,
Olga
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or -33068
Fax. +49-551-39-22582
