whether virial contributions from fixes are included depend on thermo_virial, not virial_flag. (66130f55) · Commits · 郑智淋 / lammps

src/compute_pressure.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -147,7 +147,7 @@ void ComputePressure::init()
		if (improperflag && atom->molecular && force->improper) nvirial++;
		if (fixflag)
		for (int i = 0; i < modify->nfix; i++)
		if (modify->fix[i]->virial_flag) nvirial++;
		if (modify->fix[i]->thermo_virial) nvirial++;

		if (nvirial) {
		vptr = new double*[nvirial];
		@@ -161,7 +161,7 @@ void ComputePressure::init()
		vptr[nvirial++] = force->improper->virial;
		if (fixflag)
		for (int i = 0; i < modify->nfix; i++)
		if (modify->fix[i]->virial_flag)
		if (modify->fix[i]->thermo_virial)
		vptr[nvirial++] = modify->fix[i]->virial;
		}