Commit eff7238f authored by Tim Mattox's avatar Tim Mattox
Browse files

USER-DPD: fix_eos*: partition all internal energy into the uMech term only 

This makes our results more closely match a vetted serial implementation.
NOTE: This does make the output different from any previous versions.
Patch by Jim Larentzos.  Applied by Tim Mattox.
parent 126fb22e

src/USER-DPD/fix_eos_cv.cpp

+2 −2
Original line number Diff line number Diff line
@@ -70,8 +70,8 @@ void FixEOScv::init() 
      if (mask[i] & groupbit) {

        if(dpdTheta[i] <= 0.0)

          error->one(FLERR,"Internal temperature <= zero");

        uCond[i] = 0.5*cvEOS*dpdTheta[i];

        uMech[i] = 0.5*cvEOS*dpdTheta[i];

        uCond[i] = 0.0;

        uMech[i] = cvEOS*dpdTheta[i];

      }

  }

}

src/USER-DPD/fix_eos_table.cpp

+2 −2
Original line number Diff line number Diff line
@@ -122,8 +122,8 @@ void FixEOStable::init() 
        if(dpdTheta[i] <= 0.0)

          error->one(FLERR,"Internal temperature <= zero");

        energy_lookup(dpdTheta[i],tmp);

        uCond[i] = tmp / 2.0;

        uMech[i] = tmp / 2.0;

        uCond[i] = 0.0;

        uMech[i] = tmp;

      }

  }

}

src/USER-DPD/fix_eos_table_rx.cpp

+2 −2
Original line number Diff line number Diff line
@@ -202,8 +202,8 @@ void FixEOStableRX::init() 
        if(dpdTheta[i] <= 0.0)

          error->one(FLERR,"Internal temperature <= zero");

        energy_lookup(i,dpdTheta[i],tmp);

        uCond[i] = tmp / 2.0;

        uMech[i] = tmp / 2.0;

        uCond[i] = 0.0;

        uMech[i] = tmp;

        uChem[i] = 0.0;

      }

  }

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