version 1.22 | version 1.23 |
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| |
{ | { |
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); |
} | } |