Merge pull request #301 from akohlmey/corrections-and-bugfixes (fc54ab5c) · Commits · 郑智淋 / lammps

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] = 0.5cvEOSdpdTheta[i];
		uMech[i] = 0.5cvEOSdpdTheta[i];
		uCond[i] = 0.0;
		uMech[i] = cvEOS*dpdTheta[i];
		}
		}
		}

+4 −0

Original line number	Diff line number	Diff line
		@@ -50,6 +50,10 @@ Self-explanatory. Check the input script syntax and compare to the
		documentation for the command. You can use -echo screen as a
		command-line option when running LAMMPS to see the offending line.

		E: FixEOScv requires atom_style with internal temperature and energies (e.g. dpd)

		Self-explanatory.

		E: EOS cv must be > 0.0

		The constant volume heat capacity must be larger than zero.

+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;
		}
		}
		}

+4 −0

Original line number	Diff line number	Diff line
		@@ -92,6 +92,10 @@ E: eos/table values are not increasing

		The EOS must be a monotonically, increasing function

		E: FixEOStable requires atom_style with internal temperature and energies (e.g. dpd)

		Self-explanatory.

		E: Internal temperature < zero

		Self-explanatory. EOS may not be valid under current simulation conditions.

+11 −9

Original line number	Diff line number	Diff line
		@@ -162,6 +162,7 @@ void FixEOStableRX::setup(int vflag)
		double *uCG = atom->uCG;
		double *uCGnew = atom->uCGnew;

		if(!this->restart_reset){
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit){
		duChem = uCG[i] - uCGnew[i];
		@@ -169,6 +170,7 @@ void FixEOStableRX::setup(int vflag)
		uCG[i] = 0.0;
		uCGnew[i] = 0.0;
		}
		}

		// Communicate the updated momenta and velocities to all nodes
		comm->forward_comm_fix(this);
		@@ -200,8 +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;
		}
		}