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 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

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.  But if not it performs the same as Pcrystal.