Merge branch 'USER-DPD_bugfixes' of... (4907b29a) · Commits · 郑智淋 / lammps

src/USER-DPD/fix_eos_cv.h

+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.

+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.

+9 −7

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);

+4 −0

Original line number	Diff line number	Diff line
		@@ -106,6 +106,10 @@ E: eos/table/rx values are not increasing

		The equation-of-state must an increasing function

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

		Self-explanatory.

		E: Internal temperature <= zero.

		Self-explanatory.

+30 −26

Original line number	Diff line number	Diff line
		@@ -69,7 +69,6 @@ FixRX::FixRX(LAMMPS lmp, int narg, char *arg) :
		id_fix_species_old(NULL), fix_species(NULL), fix_species_old(NULL)
		{
		if (narg < 7 \|\| narg > 12) error->all(FLERR,"Illegal fix rx command");
		restart_peratom = 1;
		nevery = 1;

		nreactions = maxparam = 0;
		@@ -366,6 +365,7 @@ void FixRX::post_constructor()

		modify->add_fix(nspecies+5,newarg);
		fix_species = (FixPropertyAtom *) modify->fix[modify->nfix-1];
		restartFlag = modify->fix[modify->nfix-1]->restart_reset;

		modify->add_fix(nspecies+5,newarg2);
		fix_species_old = (FixPropertyAtom *) modify->fix[modify->nfix-1];
		@@ -647,6 +647,9 @@ void FixRX::setup_pre_force(int vflag)
		double tmp;
		int ii;

		if(restartFlag){
		restartFlag = 0;
		} else {
		if(localTempFlag){
		int count = nlocal + (newton_pair ? nghost : 0);
		dpdThetaLocal = new double[count];
		@@ -676,6 +679,7 @@ void FixRX::setup_pre_force(int vflag)
		comm->forward_comm_fix(this);
		if(localTempFlag) delete [] dpdThetaLocal;
		}
		}

		/* ---------------------------------------------------------------------- */