What steps will reproduce the problem?
run a single charged particle in a small box at high temperature
using ewaldType="optEwald"
<?xml version="1.0"?>
<Simulation>
<SuperCell a="0.25 A" x="1" y="1" z="1"/>
<Species name="eup" count="1" mass="1 m_e" charge="-1"/>
<Temperature value="1000 eV" nslice="512"/>
<Action>
<SpringAction/>
<CoulombAction norder="2" rmin="0." rmax="10.0" ngridPoints="10000" useEwald="true" ewaldType="optEwald" dumpFiles="false"/>
</Action>
<Estimators>
<ThermalEnergyEstimator unit="eV"/>
<VirialEnergyEstimator unit="eV" nwindow="128"/>
</Estimators>
<PIMC nclone="48">
<RandomGenerator/>
<!-- Thermalize-->
<Loop nrepeat="1000">
<ChooseSection nlevel="8">
<Sample npart="1" mover="FreePBC" species="eup"/>
</ChooseSection>
</Loop>
<!-- Sample data -->
<Loop nrepeat="200">
<Loop nrepeat="200">
<ChooseSection nlevel="8">
<Sample npart="1" mover="FreePBC" species="eup"/>
</ChooseSection>
<Measure estimator="all"/>
</Loop>
<Collect estimator="all"/>
<WritePaths file="paths.out"/>
</Loop>
</PIMC>
</Simulation>
What is the expected output?
sensible energies (presumably the same as one sees with ewaldType="trad")
What do you see instead?
NANs
thermo_energy (eV): nan, Av=nan +-nan
virial_energy (eV): nan, Av=nan +-nan
Original issue reported on code.google.com by jonathan.dubois@gmail.com on 12 Dec 2011 at 2:36
Original issue reported on code.google.com by
jonathan.dubois@gmail.com
on 12 Dec 2011 at 2:36