Merge pull request #1852 from vklip/bugfix-gjf (8096a783) · Commits · 郑智淋 / lammps

src/fix_langevin.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -339,7 +339,7 @@ void FixLangevin::setup(int vflag)
		if (rmass) {
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		dtfm = 0.5 * dt / rmass[i];
		dtfm = force->ftm2v * 0.5 * dt / rmass[i];
		v[i][0] -= dtfm * f[i][0];
		v[i][1] -= dtfm * f[i][1];
		v[i][2] -= dtfm * f[i][2];
		@@ -355,7 +355,7 @@ void FixLangevin::setup(int vflag)
		} else {
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		dtfm = 0.5 * dt / mass[type[i]];
		dtfm = force->ftm2v * 0.5 * dt / mass[type[i]];
		v[i][0] -= dtfm * f[i][0];
		v[i][1] -= dtfm * f[i][1];
		v[i][2] -= dtfm * f[i][2];
		@@ -389,7 +389,7 @@ void FixLangevin::setup(int vflag)
		if (rmass) {
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		dtfm = 0.5 * dt / rmass[i];
		dtfm = force->ftm2v * 0.5 * dt / rmass[i];
		v[i][0] += dtfm * f[i][0];
		v[i][1] += dtfm * f[i][1];
		v[i][2] += dtfm * f[i][2];
		@@ -401,7 +401,7 @@ void FixLangevin::setup(int vflag)
		} else {
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		dtfm = 0.5 * dt / mass[type[i]];
		dtfm = force->ftm2v * 0.5 * dt / mass[type[i]];
		v[i][0] += dtfm * f[i][0];
		v[i][1] += dtfm * f[i][1];
		v[i][2] += dtfm * f[i][2];