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Update Colvars to version 2021-08-03

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This commit is contained in:
Giacomo Fiorin
2021-08-03 18:03:09 -04:00
parent 50e8d7c36b
commit 2a9be42758
48 changed files with 2557 additions and 527 deletions
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13
lib/colvars/colvarbias_abf.cpp
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@ -136,10 +136,11 @@ int colvarbias_abf::init(std::string const &conf)
colvars[i]->enable(f_cv_hide_Jacobian);
}
// If any colvar is extended-system, we need to collect the extended
// system gradient
if (colvars[i]->is_enabled(f_cv_extended_Lagrangian))
// If any colvar is extended-system (restrained style, not external with constraint), we are running eABF
if (colvars[i]->is_enabled(f_cv_extended_Lagrangian)
&& !colvars[i]->is_enabled(f_cv_external)) {
b_extended = true;
}
// Cannot mix and match coarse time steps with ABF because it gives
// wrong total force averages - total force needs to be averaged over
@ -475,7 +476,7 @@ int colvarbias_abf::update()
last_gradients->copy_grid(*gradients);
last_samples->copy_grid(*samples);
shared_last_step = cvm::step_absolute();
cvm::log("Prepared sample and gradient buffers at step "+cvm::to_str(cvm::step_absolute())+".");
cvm::log("Prepared sample and gradient buffers at step "+cvm::to_str(cvm::step_absolute())+".\n");
}
// update UI estimator every step
@ -812,8 +813,10 @@ int colvarbias_abf::write_output_files()
cvm::log("ABF bias trying to write gradients and samples to disk");
}
if (shared_on && cvm::main()->proxy->replica_index() > 0) {
if (shared_on && cvm::main()->proxy->replica_index() > 0
&& ! (b_CZAR_estimator || b_UI_estimator) ) {
// No need to report the same data as replica 0, let it do the I/O job
// except if using an eABF FE estimator
return COLVARS_OK;
}