bugfix for compute pressure/grem: must make a copy of argument strings (09544d06) · Commits · 郑智淋 / lammps

src/USER-MISC/compute_pressure_grem.cpp

+12 −4

Original line number	Diff line number	Diff line
		@@ -34,11 +34,19 @@ using namespace LAMMPS_NS;
		ComputePressureGrem::ComputePressureGrem(LAMMPS lmp, int narg, char *arg) :
		ComputePressure(lmp, narg-1, arg)
		{
		fix_grem = arg[narg-1];
		int len = strlen(arg[narg-1])+1;
		fix_grem = new char[len];
		strcpy(fix_grem,arg[narg-1]);
		}

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

		ComputePressureGrem::~ComputePressureGrem()
		{
		delete [] fix_grem;
		}
		/* ---------------------------------------------------------------------- */

		void ComputePressureGrem::init()
		{
		ComputePressure::init();
		@@ -70,8 +78,8 @@ double ComputePressureGrem::compute_scalar()
		double t;
		if (keflag) {
		if (temperature->invoked_scalar != update->ntimestep)
		t = temperature->compute_scalar() * (*scale_grem);
		else t = temperature->scalar * (*scale_grem);
		t = temperature->compute_scalar() / (*scale_grem);
		else t = temperature->scalar / (*scale_grem);
		}

		if (dimension == 3) {
		@@ -119,7 +127,7 @@ void ComputePressureGrem::compute_vector()
		ke_tensor = temperature->vector;
		}
		for (int i = 0; i < 6; i++)
		ke_tensor[i] = scale_grem;
		ke_tensor[i] /= *scale_grem;

		if (dimension == 3) {
		inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);

+1 −1

Original line number	Diff line number	Diff line
		@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
		class ComputePressureGrem : public ComputePressure {
		public:
		ComputePressureGrem(class LAMMPS , int, char *);
		virtual ~ComputePressureGrem() {};
		virtual ~ComputePressureGrem();
		virtual void init();
		virtual double compute_scalar();
		virtual void compute_vector();