HanatoK
HanatoK
> Yeah, but then the cvc objects have to deal with changes in frame of reference, fit gradients, and such. With no solution giving a perfect division of labor, I...
What about just using an internal format to record the boundaries and widths, and then providing an post-processing tool to convert it to the current grid format?
@giacomofiorin I think NAMD with an updated colvars should be enough to read the state file and write the grid. Users can run simulation of "0" step with dummy psf...
> Independently from that, maybe your needs would be covered by the poisson_integrator program under colvartools? @jhenin Thanks a lot! I have already tuned the parameters and rerun the simulation,...
@jhenin Hi, I have sent the files to your email address at ibpc.fr. Thanks!
@jhenin https://github.com/Colvars/colvars/commit/6a7f38554e700e780c261e327a51e91468a9c5e4 does not solve the issue completely, please see the files in https://gist.github.com/HanatoK/f4d17f914d1bc81b272879fe7ebec669. I just created a PR to use the same precision as the colvars.traj file.
@zhang954527 I have a question: Since the data transfer between host memory and device memory (calling `cudaMemcpy` or similar functions) is also time-consuming, is it possible to avoid it as...
> @HanatoK Thanks for your comment! > > Yes, we should avoid data transfer as much as possible to decrease extra time-consuming. We also try to compute following part in...
Hi @gokulalgates , To help us identify the cause of the problem, we need to know: 1. The Linux distribution that you run BFEE2 on; 2. The Anaconda version; 3....