HanatoK

> @HanatoK There is some GitHub silliness going on here:  Could you please push this branch to the Colvars repo and modify the source? I have rebased the PR....

It is good to see that the grid parameters can be separated from the `colvar{}` definitions. Do you think that it would be useful if the CZAR histogram could have...

@giacomofiorin I tried to rebase the code against the latest master branch. The test `000_rmsd-mts_harmonic-fixed` is still expected to fail.

I ran the test on my laptop with AMD Ryzen 5800H and NVIDIA RTX 3060 using the GPU-resident mode, and the speed is not that slow. | Condition | (ns/day)|...

The issue with the LAMMPS tests should be solved by commit https://github.com/Colvars/colvars/pull/788/commits/d688465494037376bc62fc0ddecca02ae7654bf0. In my tests using TRPV1, this PR alone brings a 6-10% performance gain. I haven't tested combining this...

RMSD benchmark results are attached here for future reference:  For nested loops in `coordNum` and `selfCoordNum`, I think the performance is more compiler-dependent and also platform-dependent. With Clang 18...

> Great work @HanatoK! I don't have the Colvars knowledge to review all the changes but I noticed there is no changes for GROMACS related files. I guess this is...

I don't know why the GROMACS tests suddenly failed. I will check them.

It looks like https://gitlab.com/gromacs/gromacs/-/commit/f1d17c175a8bd98330e96dde45c92cb4b36a6bb3 changes the Colvars interface but the changes are not synchronized here. What should I do?

> This Gromacs story raises the point of how we track evolving Gromacs versions. Thanks to CI tests, the Gromacs repo is very likely to be self-consistent at a given...