From 32eedeb6b3ad77cb016d0179d818c4d80cbb972c Mon Sep 17 00:00:00 2001
From: Michele Invernizzi <inve.michele@gmail.com>
Date: Wed, 8 Jul 2020 21:57:33 +0200
Subject: [PATCH] fixed exponential overflow of rct in case of non-tempered
metad
---
src/bias/MetaD.cpp | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index e5f24d9fb..ef0262ba3 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -1946,21 +1946,21 @@ void MetaD::computeReweightingFactor()
minusBetaF=1;
minusBetaFplusV=0;
}
- const double big_number=minusBetaF*BiasGrid_->getMaxValue(); //to avoid exp overflow
+ max_bias_=BiasGrid_->getMaxValue(); //to avoid exp overflow
const unsigned rank=comm.Get_rank();
const unsigned stride=comm.Get_size();
for (Grid::index_t t=rank; t<BiasGrid_->getSize(); t+=stride) {
const double val=BiasGrid_->getValue(t);
- Z_0+=std::exp(minusBetaF*val-big_number);
- Z_V+=std::exp(minusBetaFplusV*val-big_number);
+ Z_0+=std::exp(minusBetaF*(val-max_bias_));
+ Z_V+=std::exp(minusBetaFplusV*(val-max_bias_));
}
if (stride>1) {
comm.Sum(Z_0);
comm.Sum(Z_V);
}
- reweight_factor_=kbt_*std::log(Z_0/Z_V);
+ reweight_factor_=kbt_*std::log(Z_0/Z_V)+max_bias_;
getPntrToComponent("rct")->set(reweight_factor_);
}
--
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