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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<[log in to unmask]> on behalf of Harry Powell<[log in to unmask]> > Sent: 23 November 2018 11:05:13 > To: [log in to unmask] > 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 >> >> ######################################################################## >> >> To unsubscribe from the CCP4BB list, click the following link: >> https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > -- 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 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1