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Print energy conservation in modular simulator
author
Pascal Merz
<pascal.merz@me.com>
Wed, 2 Dec 2020 21:38:48 +0000
(14:38 -0700)
committer
Pascal Merz
<pascal.merz@me.com>
Wed, 2 Dec 2020 21:54:07 +0000
(14:54 -0700)
src/gromacs/modularsimulator/energydata.cpp
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diff --git
a/src/gromacs/modularsimulator/energydata.cpp
b/src/gromacs/modularsimulator/energydata.cpp
index 18174c49178dcd47501c80c78d3eadf083384a2b..87b7ef8e0fe9f4957360c203a795746f30555576 100644
(file)
--- a/
src/gromacs/modularsimulator/energydata.cpp
+++ b/
src/gromacs/modularsimulator/energydata.cpp
@@
-154,6
+154,7
@@
void EnergyData::teardown()
{
if (inputrec_->nstcalcenergy > 0 && isMasterRank_)
{
+ energyOutput_->printEnergyConservation(fplog_, inputrec_->simulation_part, EI_MD(inputrec_->eI));
energyOutput_->printAverages(fplog_, groups_);
}
}