Skip to content

Fix: better test for MTS eABF #932

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
giacomofiorin merged 2 commits into from
May 20, 2026
Merged

Fix: better test for MTS eABF #932

Changes from 1 commit
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
6c35520
Fix: better test for MTS eABF
jhenin May 11, 2026
5c998a5
doc: More informative error message
giacomofiorin May 20, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
8 changes: 6 additions & 2 deletions src/colvarbias_abf.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -126,8 +126,12 @@ int colvarbias_abf::init(std::string const &conf)
// If any colvar does not have current-step total force, then
// we can't do step 0 data
provide(f_cvb_step_zero_data, false);
// And we cannot do MTS either
if (time_step_factor > 1) {
// This ABF implementation assumes that the total force available at one time step (where ABF runs)
// is that from the previous timestep where ABF ran
// So we cannot do MTS with a larger factor than the global proxy MTS factor
// (That would require the colvar to update its total force at a time step where it doesn't run
// or to remember its value from the timestep when the total force is collected)
if (time_step_factor != cvmodule->proxy->time_step_factor()) {
return cvmodule->error("Error: ABF cannot use timeStepFactor > 1 because " +
colvars[i]->description +
" does not provide total force estimates for the current timestep.\n");
Expand Down
Loading