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

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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.
This commit is contained in:
Tim Mattox
2016-12-15 17:43:04 -05:00
parent 126fb22e93
commit eff7238ff2
3 changed files with 6 additions and 6 deletions
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4
src/USER-DPD/fix_eos_cv.cpp
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@ -70,8 +70,8 @@ void FixEOScv::init()
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
if(dpdTheta[i] <= 0.0) if(dpdTheta[i] <= 0.0)
error->one(FLERR,"Internal temperature <= zero"); error->one(FLERR,"Internal temperature <= zero");
uCond[i] = 0.5*cvEOS*dpdTheta[i]; uCond[i] = 0.0;
uMech[i] = 0.5*cvEOS*dpdTheta[i]; uMech[i] = cvEOS*dpdTheta[i];
} }
} }
} }

4
src/USER-DPD/fix_eos_table.cpp
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@ -122,8 +122,8 @@ void FixEOStable::init()
if(dpdTheta[i] <= 0.0) if(dpdTheta[i] <= 0.0)
error->one(FLERR,"Internal temperature <= zero"); error->one(FLERR,"Internal temperature <= zero");
energy_lookup(dpdTheta[i],tmp); energy_lookup(dpdTheta[i],tmp);
uCond[i] = tmp / 2.0; uCond[i] = 0.0;
uMech[i] = tmp / 2.0; uMech[i] = tmp;
} }
} }
} }

4
src/USER-DPD/fix_eos_table_rx.cpp
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@ -202,8 +202,8 @@ void FixEOStableRX::init()
if(dpdTheta[i] <= 0.0) if(dpdTheta[i] <= 0.0)
error->one(FLERR,"Internal temperature <= zero"); error->one(FLERR,"Internal temperature <= zero");
energy_lookup(i,dpdTheta[i],tmp); energy_lookup(i,dpdTheta[i],tmp);
uCond[i] = tmp / 2.0; uCond[i] = 0.0;
uMech[i] = tmp / 2.0; uMech[i] = tmp;
uChem[i] = 0.0; uChem[i] = 0.0;
} }
} }