<?xml version="1.0"?> 
<!DOCTYPE simulation SYSTEM "ohmms.dtd">
<simulation>
  <process>
    <project id="sw-evn-100K-n2" series="0">
      <application name="ohmms" class="serial" role="md" revision="0.2.3">
        Running evn simulation using SW potential
      </application>
    </project>
    <random parallel="true" seed="-1"/>
    <particlesets>
      <particleset name="BulkSi" size="8">
        <unitcell>
          <parameter name="scale" condition="AA">5.432 </parameter>
          <parameter name="lattice">  
             1.0 0.0 0.0 
             0.0 1.0 0.0 
             0.0 0.0 1.0 
          </parameter>
          <parameter name="bconds"> p p p </parameter>
        </unitcell>
        <attrib name="ionid" datatype="stringArray">
	Si Si Si Si Si Si Si Si
        </attrib>
        <attrib name="position" datatype="posArray" condition="1">
	0.0 0.0 0.0 
	0.25 0.25 0.25 
	0.5 0.5 0.0 
	0.75 0.75 0.25 
	0.5 0.0 0.5 
	0.75 0.25 0.75 
	0.0 0.5 0.5 
	0.25 0.75 0.75 
        </attrib>
      </particleset>
      <!-- Manipulate input configurion: expand by 2x2x2 and translate -->
      <transform role="expand" target="BulkSi">
        <parameter name="unitcell_grid"> 2 2 2 </parameter>
        <parameter name="grid"> 2 2 2 </parameter>
      </transform>
      <!-- translate all the particle by R*displacement for the lattice tensor R -->
      <transform role="translate" target="BulkSi">
        <parameter name="displacement" condition="unit">
           0.05 0.05 0.05
        </parameter>
      </transform>
    </particlesets>
    <mdsim>
      <!-- using N-by-N search -->
      <particlelayout method="N2" replica="true"/>
      <!-- Choose potential: SW for Silicon -->
      <potential name="SW">
        <!-- ad hoc declaration of the species of SW potential -->
        <parameter name="species" role="Si" condition="0"/>
      </potential>
      <!-- Choose ensemble -->
      <ensemble name="evn">
        <parameter name="temperature" condition="K">1000</parameter>
        <parameter name="timestep" condition="fsec">1</parameter>
      </ensemble>
      <loop blocks="10" steps="500">
        <!-- List of the recording engines -->
        <record name="ensemble" stride="10"/>
        <record name="particle" format="ascii" stride="1000">
          <attrib name="position" datatype="xmolArray"/>
          <attrib name="e" datatype="scalarArray"/>
        </record>
        <!-- A restart engine -->
        <record name="particle" format="hdf5" condition="overwrite" stride="1000"/>
      </loop>
    </mdsim>
  </process>
</simulation>
