Re: [QE-users] Random seed for MD calculations

Thank you for noticing again a problem. It will be fixed in next release: https://gitlab.com/QEF/q-e/-/merge_requests/2137 Paolo On 8/14/23 19:24, Han Hsu (徐翰) wrote: You don't often get email from han...@ncu.edu.tw. Learn why this is important

Re: [QE-users] Random seed for MD calculations

Dear Professor Giannozzi Thank you very much for the patch file. It works!! Now, the random numbers generated in all rounds of calculations (including from_scratch and all the restart calculations) are not always repetitive. After more tests, however, I noticed that some "random numbers" are

Re: [QE-users] Random seed for MD calculations

Thank you for reporting this. Could you please try the attached patch and report if it fixes your problem? Paolo On 8/10/23 12:36, Han Hsu (徐翰) wrote: You don't often get email from han...@ncu.edu.tw. Learn why this is important

[QE-users] Random seed for MD calculations

Dear QE developers and users, I've been performing Born-Oppenheimer molecular dynamics (BOMD) calculations for hcp Fe at high-PT conditions using Quantum Espresso (pw.x, calculation= 'md'). For the thermostats, I am testing stochastic velocity rescaling (svr) and Andersen, as they are the only