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fix: remove the check of step_relative() > 0
Remove the check (see Colvars#887 (comment))
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src/colvar_gpu_calc.cpp

Lines changed: 1 addition & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -708,9 +708,7 @@ int colvarmodule_gpu_calc::calc_cvs(const std::vector<colvar*>& colvars, colvarm
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// Update flags
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checkColvarsError(cv_update_flags(colvars));
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// Calculate total force
711-
if (colvar_module->step_relative() > 0) {
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checkColvarsError(cvc_calc_total_force(colvars, calc_total_force_compute, colvar_module, false));
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}
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checkColvarsError(cvc_calc_total_force(colvars, calc_total_force_compute, colvar_module, false));
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// Read data to atom groups
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checkColvarsError(atom_group_read_data_gpu(
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colvars, read_data_compute, colvar_module));

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