[Towhee-users] towhee running speed issues

[Shenli Z. <shl...@uc...>]

Dear Towhee users,

I use Towhee 7.1.0 version to study a yttria stabilized zirconia system
with 5416 atoms in total, and I wrote a script to do MC swap between
yttrium and zirconium, volume change and atom displacement under NPT
condition (P=100 kPa and T=1500). The interaction energy includes short
range exponential-6 form and Coulomb interaction.  I set the update of
volume and pressure calculation to be 100, with output frequency =10^5
(total 10^7). However, I run for 1 day and a half and no block average
comes out.

I'm quite uncertain if this is a normal speed? I'm also wondering if
anything goes on our cluster could make the calculation slow.

Thank you so much for your suggestions!

Regards,
Shenli