dynamical_matrix progress indicator (e8efa010) · Commits · 郑智淋 / lammps

src/USER-PHONON/dynamical_matrix.cpp

+10 −0

Original line number	Diff line number	Diff line
		@@ -262,6 +262,7 @@ void DynamicalMatrix::calculateMatrix()
		if (comm->me == 0 && screen) fprintf(screen,"Calculating Dynamical Matrix...\n");

		update->nsteps = 0;
		int prog = 0;
		for (bigint i=1; i<=natoms; i++){
		local_idx = atom->map(i);
		for (bigint alpha=0; alpha<3; alpha++){
		@@ -300,7 +301,16 @@ void DynamicalMatrix::calculateMatrix()
		if (me == 0)
		writeMatrix(fdynmat);
		dynmat_clear(dynmat);
		if (comm->me == 0 && screen) {
		int p = 10 * i / natoms;
		if (p > prog) {
		prog = p;
		fprintf(screen," %d%%",p*10);
		fflush(screen);
		}
		}
		}
		if (comm->me == 0 && screen) fprintf(screen,"\n");

		for (int i=0; i < 3; i++)
		delete [] dynmat[i];