demkowicz

Aidan, I had a look, but it doesn’t really tell my anything. I’ve written my own implementations of CG minimization, so I understand the algorithm. However, I’ve never worked with...

I’m not familiar with the FIRE algorithm. However, overdamped dynamics is very close to constant increment steepest descent. Glancing over the paper, I see it has standard rigid body dynamics...

Trung, perhaps you would be interested in implementing this in LAMMPS? As far as I know, LAMMPS currently does not have any capability of doing energy minimization with rigid body...

BTW, Steve, why do you anticipate parallelization issues for conjugate gradient? Is it because the line search might lead to large displacements that could require remaking the linked list? This...

Gotcha. But doesn’t this come up with regular dynamics, too? — Michael J Demkowicz, Professor Texas A&M Materials Science and Engineering ***@***.*** / 979-458-9845 / RDMC 212 On Jun 1,...

Yeah, I figured it would be something like that. Thanks for clarifying! — Michael J Demkowicz, Professor Texas A&M Materials Science and Engineering ***@***.******@***.***> / 979-458-9845 / RDMC 212 On...

Well, I wrote my little poor man's rigid body relaxation algorithm. It works! It takes about 70 iterations (about 1s on a single CPU) to relax 64 tip4p H2O molecules...

See attached. Note that I have not done anything more than a proof of concept. In particular, I did not do any validation or optimization, so I give absolutely no...

Is fp(i) the embedding energy here? At rhomax? MJD

My question concerns cases where the local value of rho exceeds the range used to define the embedding energy. If the embedding energy is not defined, how then is the...