Merge pull request #218 from timattox/USER-DPD_fix_rx_init_bugfix (40f2310a) · Commits · 郑智淋 / lammps

src/USER-DPD/fix_rx.cpp

+10 −28

Original line number	Diff line number	Diff line
		@@ -642,15 +642,9 @@ void FixRX::setup_pre_force(int vflag)
		int ii;

		if(localTempFlag){
		if (newton_pair) {
		dpdThetaLocal = new double[nlocal+nghost];
		for (ii = 0; ii < nlocal+nghost; ii++)
		dpdThetaLocal[ii] = 0.0;
		} else {
		dpdThetaLocal = new double[nlocal];
		for (ii = 0; ii < nlocal; ii++)
		dpdThetaLocal[ii] = 0.0;
		}
		int count = nlocal + (newton_pair ? nghost : 0);
		dpdThetaLocal = new double[count];
		memset(dpdThetaLocal, 0, sizeof(double)*count);
		computeLocalTemperature();
		}

		@@ -690,15 +684,9 @@ void FixRX::pre_force(int vflag)
		double theta;

		if(localTempFlag){
		if (newton_pair) {
		dpdThetaLocal = new double[nlocal+nghost];
		for (ii = 0; ii < nlocal+nghost; ii++)
		dpdThetaLocal[ii] = 0.0;
		} else {
		dpdThetaLocal = new double[nlocal];
		for (ii = 0; ii < nlocal; ii++)
		dpdThetaLocal[ii] = 0.0;
		}
		int count = nlocal + (newton_pair ? nghost : 0);
		dpdThetaLocal = new double[count];
		memset(dpdThetaLocal, 0, sizeof(double)*count);
		computeLocalTemperature();
		}

		@@ -1677,16 +1665,10 @@ void FixRX::computeLocalTemperature()
		double wij=0.0;
		double *dpdTheta = atom->dpdTheta;

		// Initialize the local density and local temperature arrays
		if (newton_pair) {
		sumWeights = new double[nlocal+nghost];
		for (ii = 0; ii < nlocal+nghost; ii++)
		sumWeights[ii] = 0.0;
		} else {
		sumWeights = new double[nlocal];
		for (ii = 0; ii < nlocal; ii++)
		dpdThetaLocal[ii] = 0.0;
		}
		// Initialize the local temperature weight array
		int sumWeightsCt = nlocal + (newton_pair ? nghost : 0);
		sumWeights = new double[sumWeightsCt];
		memset(sumWeights, 0, sizeof(double)*sumWeightsCt);

		inum = pairDPDE->list->inum;
		ilist = pairDPDE->list->ilist;

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