To put the record straight, despite our efforts SHELXE is not currently
multiply threaded, but ARCIMBOLDO is able to run several copies of
SHELXE simultaneusly (which can be more effective). On the other hand
SHELXL, SHELXD and SHELXT (widely used to solve small molecule
structures) are themselves highly parallel (and also distributed with CCP4).
George
On 11/23/2018 12:30 PM, Thomas, Jens wrote:
PHASER and SHELXE can take advantage of multiple CPUs, as can most of the
Molecular Replacement pipelines such as AMPLE and ARCIMBOLDO.
It does depend on whether all the CPUs have access to shared memory, though. If
the program is parallellised with threads (such as SHELXE for example),
exploiting multiple CPUS would require that all the CPUS have access to shared
memory.
Best wishes,
Jens
________________________________________
From: CCP4 bulletin board<CCP4BB@JISCMAIL.AC.UK> on behalf of Harry
Powell<0000193323b1e616-dmarc-requ...@jiscmail.ac.uk>
Sent: 23 November 2018 11:05:13
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] buying a cluster
Hi
For X-ray diffraction image processing, both XDS and DIALS can use multi cpus.
For cryo-EM, Relion can run on multi-cpus, but can also make good use of GPUs, so don't
forget this as an option if you're going over to the "dark side"...
On 23 Nov 2018, at 10:30, V F wrote:
Dear all,
Which programs benefit from multi-cpu cluster? Since the physics
department is getting rid of a old 32 compute node cluster, I was
hoping to find some benefit using for crystallographic work. Looking a
ccp4wiki or google-fu did not help
Many thanks
Veronica
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--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or +49-5594-227312
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