Merge pull request #213 from akohlmey/improper-virial-bugfixes (3e8e2911) · Commits · 郑智淋 / lammps

src/CLASS2/improper_class2.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -819,7 +819,8 @@ void ImproperClass2::angleangle(int eflag, int vflag)
		if (evflag)
		ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,
		fabcd[0],fabcd[2],fabcd[3],
		delxAB,delyAB,delzAB,delxBC,delyBC,delzBC,delxBD,delyBD,delzBD);
		delxAB,delyAB,delzAB,delxBC,delyBC,delzBC,
		delxBD-delxBC,delyBD-delyBC,delzBD-delzBC);
		}
		}

+17 −1

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

		if (evflag)
		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];

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

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

+3 −2

Original line number	Diff line number	Diff line
		@@ -696,7 +696,8 @@ void ImproperClass2OMP::angleangle_thr(int nfrom, int nto, ThrData * const thr)

		if (EVFLAG)
		ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,
		fabcd[0],fabcd[2],fabcd[3],delxAB,delyAB,delzAB,
		delxBC,delyBC,delzBC,delxBD,delyBD,delzBD,thr);
		fabcd[0],fabcd[2],fabcd[3],
		delxAB,delyAB,delzAB,delxBC,delyBC,delzBC,
		delxBD-delxBC,delyBD-delyBC,delzBD-delzBC,thr);
		}
		}

+17 −1

Original line number	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;
		}

		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,
		vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);
		}
		}
		}