(46719379) · Commits · 郑智淋 / lammps

src/fix_npt_sphere.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -157,7 +157,7 @@ void FixNPTSphere::initial_integrate(int vflag)
		int ntypes = atom->ntypes;
		double **shape = atom->shape;
		for (int i = 1; i <= ntypes; i++)
		dttype[i] = dtfrotate / (0.25shape[i][0]shape[i][0]*mass[i]);
		dttype[i] = dtfrotate / (shape[i][0]shape[i][0]mass[i]);

		// update angular momentum by 1/2 step
		// update quaternion a full step via Richardson iteration
		@@ -206,7 +206,7 @@ void FixNPTSphere::final_integrate()
		int ntypes = atom->ntypes;
		double **shape = atom->shape;
		for (int i = 1; i <= ntypes; i++)
		dttype[i] = dtfrotate / (0.25shape[i][0]shape[i][0]*mass[i]);
		dttype[i] = dtfrotate / (shape[i][0]shape[i][0]mass[i]);

		if (which == NOBIAS) {
		for (i = 0; i < nlocal; i++) {

+2 −2

Original line number	Diff line number	Diff line
		@@ -131,7 +131,7 @@ void FixNVESphere::initial_integrate(int vflag)
		double **shape = atom->shape;
		int ntypes = atom->ntypes;
		for (int i = 1; i <= ntypes; i++)
		dttype[i] = dtfrotate / (0.25shape[i][0]shape[i][0]*mass[i]);
		dttype[i] = dtfrotate / (shape[i][0]shape[i][0]mass[i]);
		}

		// update v,x,omega for all particles
		@@ -225,7 +225,7 @@ void FixNVESphere::final_integrate()
		double **shape = atom->shape;
		int ntypes = atom->ntypes;
		for (int i = 1; i <= ntypes; i++)
		dttype[i] = dtfrotate / (0.25shape[i][0]shape[i][0]*mass[i]);
		dttype[i] = dtfrotate / (shape[i][0]shape[i][0]mass[i]);
		}

		if (mass) {

+2 −2

Original line number	Diff line number	Diff line
		@@ -102,7 +102,7 @@ void FixNVTSphere::initial_integrate(int vflag)
		int ntypes = atom->ntypes;
		double **shape = atom->shape;
		for (int i = 1; i <= ntypes; i++)
		dttype[i] = dtfrotate / (0.25shape[i][0]shape[i][0]*mass[i]);
		dttype[i] = dtfrotate / (shape[i][0]shape[i][0]mass[i]);

		if (which == NOBIAS) {
		for (int i = 0; i < nlocal; i++) {
		@@ -173,7 +173,7 @@ void FixNVTSphere::final_integrate()
		int ntypes = atom->ntypes;
		double **shape = atom->shape;
		for (int i = 1; i <= ntypes; i++)
		dttype[i] = dtfrotate / (0.25shape[i][0]shape[i][0]*mass[i]);
		dttype[i] = dtfrotate / (shape[i][0]shape[i][0]mass[i]);

		if (which == NOBIAS) {
		for (int i = 0; i < nlocal; i++) {

+35 −9

Original line number	Diff line number	Diff line
		@@ -699,10 +699,25 @@ void Pair::virial_compute()
		{
		double **x = atom->x;
		double **f = atom->f;

		// sum over force on all particles including ghosts

		if (neighbor->includegroup == 0) {
		int nall = atom->nlocal + atom->nghost;
		for (int i = 0; i < nall; i++) {
		virial[0] += f[i][0]*x[i][0];
		virial[1] += f[i][1]*x[i][1];
		virial[2] += f[i][2]*x[i][2];
		virial[3] += f[i][1]*x[i][0];
		virial[4] += f[i][2]*x[i][0];
		virial[5] += f[i][2]*x[i][1];
		}

		// sum over own & ghost atoms
		// neighbor includegroup flag is set
		// sum over force on initial nfirst particles and ghosts

		} else {
		int nall = atom->nfirst;
		for (int i = 0; i < nall; i++) {
		virial[0] += f[i][0]*x[i][0];
		virial[1] += f[i][1]*x[i][1];
		@@ -711,6 +726,17 @@ void Pair::virial_compute()
		virial[4] += f[i][2]*x[i][0];
		virial[5] += f[i][2]*x[i][1];
		}

		nall = atom->nlocal + atom->nghost;
		for (int i = atom->nlocal; i < nall; i++) {
		virial[0] += f[i][0]*x[i][0];
		virial[1] += f[i][1]*x[i][1];
		virial[2] += f[i][2]*x[i][2];
		virial[3] += f[i][1]*x[i][0];
		virial[4] += f[i][2]*x[i][0];
		virial[5] += f[i][2]*x[i][1];
		}
		}
		}

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