Revert "bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent)" (f92618a3) · Commits · 郑智淋 / lammps

src/MOLECULE/improper_umbrella.cpp

+1 −17

Original line number	Diff line number	Diff line
		@@ -231,27 +231,11 @@ void ImproperUmbrella::compute(int eflag, int vflag)
		f[i4][2] += f4[2]*a;
		}

		if (evflag) {

		// get correct 4-body geometry for virial tally

		vb1x = x[i1][0] - x[i2][0];
		vb1y = x[i1][1] - x[i2][1];
		vb1z = x[i1][2] - x[i2][2];

		vb2x = x[i3][0] - x[i2][0];
		vb2y = x[i3][1] - x[i2][1];
		vb2z = x[i3][2] - x[i2][2];

		vb3x = x[i4][0] - x[i3][0];
		vb3y = x[i4][1] - x[i3][1];
		vb3z = x[i4][2] - x[i3][2];

		if (evflag)
		ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4,
		vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
		}
		}
		}

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

+1 −17

Original line number	Diff line number	Diff line
		@@ -254,24 +254,8 @@ void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr)
		f[i4].z += f4[2]*a;
		}

		if (EVFLAG) {

		// get correct 4-body geometry for virial tally

		vb1x = x[i1].x - x[i2].x;
		vb1y = x[i1].y - x[i2].y;
		vb1z = x[i1].z - x[i2].z;

		vb2x = x[i3].x - x[i2].x;
		vb2y = x[i3].y - x[i2].y;
		vb2z = x[i3].z - x[i2].z;

		vb3x = x[i4].x - x[i3].x;
		vb3y = x[i4].y - x[i3].y;
		vb3z = x[i4].z - x[i3].z;

		if (EVFLAG)
		ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4,
		vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);
		}
		}
		}