Cleanup, add memory_usage method (134b1d70) · Commits · 郑智淋 / lammps

src/compute_hma.cpp

+13 −10

Original line number	Diff line number	Diff line
		@@ -169,7 +169,8 @@ void ComputeHMA::init() {
		neighbor->requests[irequest]->occasional = 1;
		}

		void ComputeHMA::init_list(int id, NeighList *ptr) {
		void ComputeHMA::init_list(int id, NeighList *ptr)
		{
		list = ptr;
		}

		@@ -196,12 +197,7 @@ void ComputeHMA::compute_vector()
		{
		invoked_vector = update->ntimestep;

		// dx,dy,dz = displacement of atom from original position
		// original unwrapped position is stored by fix
		// for triclinic, need to unwrap current atom coord via h matrix

		// grow deltaR array if necessary

		if (comm_forward>0 && atom->nmax > nmax) {
		memory->destroy(deltaR);
		nmax = atom->nmax;
		@@ -391,7 +387,8 @@ void ComputeHMA::compute_vector()
		}
		}

		double ComputeHMA::virial_compute(int n) {
		double ComputeHMA::virial_compute(int n)
		{
		double v = 0;

		// sum contributions to virial from forces and fixes
		@@ -468,3 +465,9 @@ void ComputeHMA::set_arrays(int i)
		xoriginal[i][1] = x[i][1];
		xoriginal[i][2] = x[i][2];
		}

		double ComputeHMA::memory_usage()
		{
		double bytes = nmax * 3 * sizeof(double);
		return bytes;
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -35,6 +35,7 @@ class ComputeHMA : public Compute {
		void set_arrays(int);
		int pack_forward_comm(int, int , double , int, int *);
		void unpack_forward_comm(int, int, double *);
		double memory_usage();

		private:
		int nmax;