changes requested by @sjplimp (f1088a50) · Commits · 郑智淋 / lammps

src/SHOCK/fix_msst.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -468,7 +468,7 @@ void FixMSST::initial_integrate(int vflag)
		// must convert energy to mv^2 units

		if (dftb) {
		TS_dftb = fix_external->compute_vector(1);
		TS_dftb = fix_external->compute_vector(0);
		TS = force->ftm2v*TS_dftb;
		if (update->ntimestep == 1) T0S0 = TS;
		} else {
		@@ -686,7 +686,7 @@ void FixMSST::final_integrate()
		// must convert energy to mv^2 units

		if (dftb) {
		TS_dftb = fix_external->compute_vector(1);
		TS_dftb = fix_external->compute_vector(0);
		TS = force->ftm2v*TS_dftb;
		} else TS = 0.0;