USER-DPD: Initialize the dpdThetaLocal array consistently in fix_rx (fcb52710) · Commits · 郑智淋 / lammps

src/USER-DPD/fix_rx.cpp

+6 −18

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();
		}