Commit 2ddce1c2 by Francois Gygi

moved enthalpy update out of onpe0 test

git-svn-id: http://qboxcode.org/svn/qb/trunk@1288 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 1a07b58b
......@@ -904,14 +904,14 @@ void BOSampleStepper::step(int niter)
cout.setf(ios::right,ios::adjustfield);
cout << " <etotal_int> " << setprecision(8) << setw(15)
<< energy << " </etotal_int>\n";
if ( compute_stress )
{
const double pext = (sigma_ext[0]+sigma_ext[1]+sigma_ext[2])/3.0;
enthalpy = energy + pext * cell.volume();
}
if ( compute_stress )
{
const double pext = (sigma_ext[0]+sigma_ext[1]+sigma_ext[2])/3.0;
enthalpy = energy + pext * cell.volume();
if ( onpe0 )
cout << " <enthalpy_int> " << setw(15)
<< enthalpy << " </enthalpy_int>\n"
<< flush;
}
<< enthalpy << " </enthalpy_int>\n" << flush;
}
// compare delta_etotal_int only after first iteration
......
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