| version 1.22 | version 1.23 |
|---|
| |
| { | { |
| colvarbias::init(conf); | colvarbias::init(conf); |
| | |
| provide(f_cvb_scalar_variables); | |
| enable(f_cvb_scalar_variables); | enable(f_cvb_scalar_variables); |
| | |
| provide(f_cvb_history_dependent); | |
| | |
| provide(f_cvb_calc_pmf); | |
| enable(f_cvb_calc_pmf); | enable(f_cvb_calc_pmf); |
| | |
| // TODO relax this in case of VMD plugin | // TODO relax this in case of VMD plugin |
| |
| cvm::error("Error: shared ABF requires more than one replica."); | cvm::error("Error: shared ABF requires more than one replica."); |
| else | else |
| cvm::log("shared ABF will be applied among "+ cvm::to_str(cvm::replica_num()) + " replicas.\n"); | cvm::log("shared ABF will be applied among "+ cvm::to_str(cvm::replica_num()) + " replicas.\n"); |
| | if (cvm::proxy->smp_enabled() == COLVARS_OK) { |
| | cvm::error("Error: shared ABF is currently not available with SMP parallelism; " |
| | "please set \"SMP off\" at the top of the Colvars configuration file.\n", |
| | COLVARS_NOT_IMPLEMENTED); |
| | return COLVARS_NOT_IMPLEMENTED; |
| | } |
| // If shared_freq is not set, we default to output_freq | // If shared_freq is not set, we default to output_freq |
| get_keyval(conf, "sharedFreq", shared_freq, output_freq); | get_keyval(conf, "sharedFreq", shared_freq, output_freq); |
| } | } |