bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent) (4921dc18) · Commits · 郑智淋 / lammps

src/MOLECULE/improper_umbrella.cpp

+18 −1

Original line number	Original line	Diff line number	Diff line
	@@ -231,11 +231,28 @@ void ImproperUmbrella::compute(int eflag, int vflag)
	f[i4][2] += f4[2]*a;		f[i4][2] += f4[2]*a;
	}		}

	if (evflag)		if (evflag) {

			// 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];


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

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

+17 −1

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

	if (EVFLAG)		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;

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