{"id":872,"date":"2025-09-22T16:19:12","date_gmt":"2025-09-22T04:19:12","guid":{"rendered":"https:\/\/blogs.otago.ac.nz\/keithgordon\/?p=872"},"modified":"2025-09-22T16:19:12","modified_gmt":"2025-09-22T04:19:12","slug":"update-from-peter-in-italy","status":"publish","type":"post","link":"https:\/\/blogs.otago.ac.nz\/keithgordon\/update-from-peter-in-italy\/","title":{"rendered":"Update from Peter in Italy"},"content":{"rendered":"

Peter, who has been attending the Ab Initio<\/em> Modelling in Solid State Chemistry (https:\/\/mssc.crystalsolutions.eu\/) in Torino sent this update<\/p>\n

\"\"<\/a><\/p>\n

Buongiorno Keith<\/div>\n
Just sending an update on my end.<\/div>\n
Firstly thanks for sending me here in Turin. It has been a great week of new experiences personally and with CRYSTAL. I enjoyed attending MSSC – meeting other crystal users and the devs and asking how they use it. The attendees were a mix of chemists, solid state physicists, and people that have never used CRYSTAL before. So the lectures were a good mix of theory behind the code, applications, and how-to strategies\/workflows. Also surprised that there were alot of people that model MOFs – apparently the way one of them do it to achieve convergence is tightening up the parameters. And a lot also came here because they were wanting more cost effective methods and get some stuff clear from the crystal devs. A lot of stuff was uploaded here https:\/\/github.com\/crystaldevs<\/a><\/div>\n
<\/div>\n
The crystal devs were also showing some yet to be implemented features for the next major release like molecular dynamics and GPU-based computing (Gcrystal) – which was interesting because they showed an example where 2 GPUs performed faster than 30 CPUs. Oh on that note, I didn’t realise MPPCrystal is an extra separate program which is able to share the task between 2-4 CPUs, which if done properly, speeds up the SCF calculations by 3x.\u00a0 But if not it performs the same as Pcrystal.<\/div>\n

<\/h4>\n","protected":false},"excerpt":{"rendered":"

Peter, who has been attending the Ab Initio Modelling in Solid State Chemistry (https:\/\/mssc.crystalsolutions.eu\/) in Torino sent this update Buongiorno Keith Just sending an update on my end. Firstly thanks for sending me here in Turin. It has been a great week of new experiences personally and with CRYSTAL. I enjoyed attending MSSC – meeting […]<\/p>\n","protected":false},"author":33170,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[],"tags":[],"class_list":["post-872","post","type-post","status-publish","format-standard","hentry"],"_links":{"self":[{"href":"https:\/\/blogs.otago.ac.nz\/keithgordon\/wp-json\/wp\/v2\/posts\/872","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/blogs.otago.ac.nz\/keithgordon\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/blogs.otago.ac.nz\/keithgordon\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/blogs.otago.ac.nz\/keithgordon\/wp-json\/wp\/v2\/users\/33170"}],"replies":[{"embeddable":true,"href":"https:\/\/blogs.otago.ac.nz\/keithgordon\/wp-json\/wp\/v2\/comments?post=872"}],"version-history":[{"count":0,"href":"https:\/\/blogs.otago.ac.nz\/keithgordon\/wp-json\/wp\/v2\/posts\/872\/revisions"}],"wp:attachment":[{"href":"https:\/\/blogs.otago.ac.nz\/keithgordon\/wp-json\/wp\/v2\/media?parent=872"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/blogs.otago.ac.nz\/keithgordon\/wp-json\/wp\/v2\/categories?post=872"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/blogs.otago.ac.nz\/keithgordon\/wp-json\/wp\/v2\/tags?post=872"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}