diff --git a/src/isdb/EMMIVox.cpp b/src/isdb/EMMIVox.cpp index a0c526fa97..68dc8b4357 100644 --- a/src/isdb/EMMIVox.cpp +++ b/src/isdb/EMMIVox.cpp @@ -74,7 +74,6 @@ class EMMIVOX : public Colvar { // temperature in kbt double kbt_; - double kbt0_; // model - atom types std::vector Model_type_; // model - list of atom sigmas - one per atom type @@ -183,9 +182,6 @@ class EMMIVOX : public Colvar { torch::Tensor invs2_nl_gpu_; torch::Tensor Map_m_nl_gpu_; torch::DeviceType device_t_; - // annealing stuff - unsigned anneal_; - double anneal_kbt_; // // write file with model density void write_model_density(long int step); @@ -273,8 +269,6 @@ void EMMIVOX::registerKeywords( Keywords& keys ) { keys.add("optional","TEMP","temperature"); keys.add("optional","WRITE_MAP","file with model density"); keys.add("optional","WRITE_MAP_STRIDE","stride for writing model density to file"); - keys.add("optional","ANNEAL","initial annealing in number of steps"); - keys.add("optional","ANNEAL_TEMP","initial temperature for annealing"); keys.addFlag("NO_AVER",false,"no ensemble averaging in multi-replica mode"); keys.addFlag("CORRELATION",false,"calculate correlation coefficient"); keys.addFlag("GPU",false,"calculate EMMIVOX on GPU with Libtorch"); @@ -303,8 +297,7 @@ EMMIVOX::EMMIVOX(const ActionOptions&ao): MCBstride_(1), MCBaccept_(0.), MCBtrials_(0.), bfactcount_(0), bfactgroup_(1), bfactemin_(false), martini_(false), statusstride_(0), first_status_(true), - eps_(0.0001), mapstride_(0), gpu_(false), - anneal_(0), anneal_kbt_(0.) + eps_(0.0001), mapstride_(0), gpu_(false) { // set constants inv_sqrt2_ = 1.0/sqrt(2.0); @@ -349,10 +342,8 @@ EMMIVOX::EMMIVOX(const ActionOptions&ao): double temp=0.0; parse("TEMP",temp); // convert temp to kbt - if(temp>0.0) kbt0_=plumed.getAtoms().getKBoltzmann()*temp; - else kbt0_=plumed.getAtoms().getKbT(); - // set initial temperature - kbt_ = kbt0_; + if(temp>0.0) kbt_=plumed.getAtoms().getKBoltzmann()*temp; + else kbt_=plumed.getAtoms().getKbT(); // scale MC parse("SCALE", scale_); @@ -416,17 +407,6 @@ EMMIVOX::EMMIVOX(const ActionOptions&ao): gpu_ = false; } - // annealing stuff - parse("ANNEAL", anneal_); - if(anneal_>0) { - // read initial temperature - parse("ANNEAL_TEMP", anneal_kbt_); - // convert to energy unit - anneal_kbt_ *= plumed.getAtoms().getKBoltzmann(); - // compare with kbt0_ - if(anneal_kbt_>kbt0_) error("ANNEAL_TEMP must be lower than TEMP"); - } - // Martini model parseFlag("MARTINI",martini_); @@ -473,10 +453,6 @@ EMMIVOX::EMMIVOX(const ActionOptions&ao): } if(bfactread_) log.printf(" reading Bfactors from file : %s\n", statusfilename_.c_str()); log.printf(" temperature of the system in energy unit : %f\n", kbt_); - if(anneal_>0) { - log.printf(" doing annealing for initial number of steps : %u\n", anneal_); - log.printf(" initial annealing temperature in energy unit : %f\n", anneal_kbt_); - } if(nrep_>1) { log.printf(" number of replicas for averaging: %u\n", nrep_); log.printf(" replica ID : %u\n", replica_); @@ -1750,15 +1726,7 @@ void EMMIVOX::calculate() // get time step long int step = getStep(); - // check if doing annealing - if(anneal_>0 && step(anneal_) * static_cast(step); - } else { - // reset to input TEMP - kbt_ = kbt0_; - } - // set value + // set temperature value getPntrToComponent("kbt")->set(kbt_); // neighbor list update