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Use variables_active instead of variables_active_smp for building the
AST Giacomo said that variables_active_smp is used for making the colvar object appearing in the loop multiple times for the original parallelization scheme. As I understand, this means that I can use variables_active directly to build the AST instead of the duplicated items in variables_active_smp.
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namd/src/colvarproxy_namd.C

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1602,8 +1602,8 @@ int colvarproxy_namd::smp_colvars_loop2() {
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// Bypass the colvar objects and find all CVC objects
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std::vector<std::shared_ptr<colvar::cvc>> all_cvcs;
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std::unordered_map<std::shared_ptr<colvar::cvc>, cvc_info> cvc_info_map;
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for (auto it = cv->variables_active_smp()->begin();
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it != cv->variables_active_smp()->end(); ++it) {
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for (auto it = cv->variables_active()->begin();
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it != cv->variables_active()->end(); ++it) {
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// TODO: Bad design! What will happen if CVC a is in a "colvar" block
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// that does not support total_force_calc, but is then reused in
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// another block that requires total_force_calc even if it supports Jacobian itself???

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