Fix mistake in virial calculation for improper_fourier and improper_umbrella (6702f65f) · Commits · 郑智淋 / lammps

src/MOLECULE/improper_umbrella.cpp

+22 −22

Original line number	Original line	Diff line number	Diff line
	@@ -189,17 +189,17 @@ void ImproperUmbrella::compute(int eflag, int vflag)
	dahy = ary-c*hry;		dahy = ary-c*hry;
	dahz = arz-c*hrz;		dahz = arz-c*hrz;

	f2[0] = (dhayvb1z - dhazvb1y)*rar;		f2[0] = (dhayvb1z - dhazvb1y)rara;
	f2[1] = (dhazvb1x - dhaxvb1z)*rar;		f2[1] = (dhazvb1x - dhaxvb1z)rara;
	f2[2] = (dhaxvb1y - dhayvb1x)*rar;		f2[2] = (dhaxvb1y - dhayvb1x)rara;

	f3[0] = (-dhayvb2z + dhazvb2y)*rar;		f3[0] = (-dhayvb2z + dhazvb2y)rara;
	f3[1] = (-dhazvb2x + dhaxvb2z)*rar;		f3[1] = (-dhazvb2x + dhaxvb2z)rara;
	f3[2] = (-dhaxvb2y + dhayvb2x)*rar;		f3[2] = (-dhaxvb2y + dhayvb2x)rara;

	f4[0] = dahx*rhr;		f4[0] = dahxrhra;
	f4[1] = dahy*rhr;		f4[1] = dahyrhra;
	f4[2] = dahz*rhr;		f4[2] = dahzrhra;

	f1[0] = -(f2[0] + f3[0] + f4[0]);		f1[0] = -(f2[0] + f3[0] + f4[0]);
	f1[1] = -(f2[1] + f3[1] + f4[1]);		f1[1] = -(f2[1] + f3[1] + f4[1]);
	@@ -208,27 +208,27 @@ void ImproperUmbrella::compute(int eflag, int vflag)
	// apply force to each of 4 atoms		// apply force to each of 4 atoms

	if (newton_bond \|\| i1 < nlocal) {		if (newton_bond \|\| i1 < nlocal) {
	f[i1][0] += f1[0]*a;		f[i1][0] += f1[0];
	f[i1][1] += f1[1]*a;		f[i1][1] += f1[1];
	f[i1][2] += f1[2]*a;		f[i1][2] += f1[2];
	}		}

	if (newton_bond \|\| i2 < nlocal) {		if (newton_bond \|\| i2 < nlocal) {
	f[i2][0] += f3[0]*a;		f[i2][0] += f3[0];
	f[i2][1] += f3[1]*a;		f[i2][1] += f3[1];
	f[i2][2] += f3[2]*a;		f[i2][2] += f3[2];
	}		}

	if (newton_bond \|\| i3 < nlocal) {		if (newton_bond \|\| i3 < nlocal) {
	f[i3][0] += f2[0]*a;		f[i3][0] += f2[0];
	f[i3][1] += f2[1]*a;		f[i3][1] += f2[1];
	f[i3][2] += f2[2]*a;		f[i3][2] += f2[2];
	}		}

	if (newton_bond \|\| i4 < nlocal) {		if (newton_bond \|\| i4 < nlocal) {
	f[i4][0] += f4[0]*a;		f[i4][0] += f4[0];
	f[i4][1] += f4[1]*a;		f[i4][1] += f4[1];
	f[i4][2] += f4[2]*a;		f[i4][2] += f4[2];
	}		}

	if (evflag) {		if (evflag) {
	@@ -247,7 +247,7 @@ void ImproperUmbrella::compute(int eflag, int vflag)
	vb3y = x[i4][1] - x[i3][1];		vb3y = x[i4][1] - x[i3][1];
	vb3z = x[i4][2] - x[i3][2];		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,f2,f4,
	vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);		vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
	}		}
	}		}

src/USER-MISC/improper_fourier.cpp

+23 −23

Original line number	Original line	Diff line number	Diff line
	@@ -206,17 +206,17 @@ void ImproperFourier::addone(const int &i1,const int &i2,const int &i3,const int
	dahy = ary-c*hry;		dahy = ary-c*hry;
	dahz = arz-c*hrz;		dahz = arz-c*hrz;

	f2[0] = (dhayvb1z - dhazvb1y)*rar;		f2[0] = (dhayvb1z - dhazvb1y)rara;
	f2[1] = (dhazvb1x - dhaxvb1z)*rar;		f2[1] = (dhazvb1x - dhaxvb1z)rara;
	f2[2] = (dhaxvb1y - dhayvb1x)*rar;		f2[2] = (dhaxvb1y - dhayvb1x)rara;

	f3[0] = (-dhayvb2z + dhazvb2y)*rar;		f3[0] = (-dhayvb2z + dhazvb2y)rara;
	f3[1] = (-dhazvb2x + dhaxvb2z)*rar;		f3[1] = (-dhazvb2x + dhaxvb2z)rara;
	f3[2] = (-dhaxvb2y + dhayvb2x)*rar;		f3[2] = (-dhaxvb2y + dhayvb2x)rara;

	f4[0] = dahx*rhr;		f4[0] = dahxrhra;
	f4[1] = dahy*rhr;		f4[1] = dahyrhra;
	f4[2] = dahz*rhr;		f4[2] = dahzrhra;

	f1[0] = -(f2[0] + f3[0] + f4[0]);		f1[0] = -(f2[0] + f3[0] + f4[0]);
	f1[1] = -(f2[1] + f3[1] + f4[1]);		f1[1] = -(f2[1] + f3[1] + f4[1]);
	@@ -225,32 +225,32 @@ void ImproperFourier::addone(const int &i1,const int &i2,const int &i3,const int
	// apply force to each of 4 atoms		// apply force to each of 4 atoms

	if (newton_bond \|\| i1 < nlocal) {		if (newton_bond \|\| i1 < nlocal) {
	f[i1][0] += f1[0]*a;		f[i1][0] += f1[0];
	f[i1][1] += f1[1]*a;		f[i1][1] += f1[1];
	f[i1][2] += f1[2]*a;		f[i1][2] += f1[2];
	}		}

	if (newton_bond \|\| i2 < nlocal) {		if (newton_bond \|\| i2 < nlocal) {
	f[i2][0] += f3[0]*a;		f[i2][0] += f3[0];
	f[i2][1] += f3[1]*a;		f[i2][1] += f3[1];
	f[i2][2] += f3[2]*a;		f[i2][2] += f3[2];
	}		}

	if (newton_bond \|\| i3 < nlocal) {		if (newton_bond \|\| i3 < nlocal) {
	f[i3][0] += f2[0]*a;		f[i3][0] += f2[0];
	f[i3][1] += f2[1]*a;		f[i3][1] += f2[1];
	f[i3][2] += f2[2]*a;		f[i3][2] += f2[2];
	}		}

	if (newton_bond \|\| i4 < nlocal) {		if (newton_bond \|\| i4 < nlocal) {
	f[i4][0] += f4[0]*a;		f[i4][0] += f4[0];
	f[i4][1] += f4[1]*a;		f[i4][1] += f4[1];
	f[i4][2] += f4[2]*a;		f[i4][2] += f4[2];
	}		}

	if (evflag)		if (evflag)
	ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4,		ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f2,f4,
	vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);		-vb1x,-vb1y,-vb1z,vb2x-vb1x,vb2y-vb1y,vb2z-vb1z,vb3x-vb2x,vb3y-vb2y,vb3z-vb2z);
	}		}

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

src/USER-OMP/improper_fourier_omp.cpp

+24 −23

Original line number	Original line	Diff line number	Diff line
	@@ -239,17 +239,17 @@ void ImproperFourierOMP::add1_thr(const int i1,const int i2,
	dahy = ary-c*hry;		dahy = ary-c*hry;
	dahz = arz-c*hrz;		dahz = arz-c*hrz;

	f2[0] = (dhayvb1z - dhazvb1y)*rar;		f2[0] = (dhayvb1z - dhazvb1y)rara;
	f2[1] = (dhazvb1x - dhaxvb1z)*rar;		f2[1] = (dhazvb1x - dhaxvb1z)rara;
	f2[2] = (dhaxvb1y - dhayvb1x)*rar;		f2[2] = (dhaxvb1y - dhayvb1x)rara;

	f3[0] = (-dhayvb2z + dhazvb2y)*rar;		f3[0] = (-dhayvb2z + dhazvb2y)rara;
	f3[1] = (-dhazvb2x + dhaxvb2z)*rar;		f3[1] = (-dhazvb2x + dhaxvb2z)rara;
	f3[2] = (-dhaxvb2y + dhayvb2x)*rar;		f3[2] = (-dhaxvb2y + dhayvb2x)rara;

	f4[0] = dahx*rhr;		f4[0] = dahxrhra;
	f4[1] = dahy*rhr;		f4[1] = dahyrhra;
	f4[2] = dahz*rhr;		f4[2] = dahzrhra;

	f1[0] = -(f2[0] + f3[0] + f4[0]);		f1[0] = -(f2[0] + f3[0] + f4[0]);
	f1[1] = -(f2[1] + f3[1] + f4[1]);		f1[1] = -(f2[1] + f3[1] + f4[1]);
	@@ -258,30 +258,31 @@ void ImproperFourierOMP::add1_thr(const int i1,const int i2,
	// apply force to each of 4 atoms		// apply force to each of 4 atoms

	if (NEWTON_BOND \|\| i1 < nlocal) {		if (NEWTON_BOND \|\| i1 < nlocal) {
	f[i1][0] += f1[0]*a;		f[i1][0] += f1[0];
	f[i1][1] += f1[1]*a;		f[i1][1] += f1[1];
	f[i1][2] += f1[2]*a;		f[i1][2] += f1[2];
	}		}

	if (NEWTON_BOND \|\| i2 < nlocal) {		if (NEWTON_BOND \|\| i2 < nlocal) {
	f[i2][0] += f3[0]*a;		f[i2][0] += f3[0];
	f[i2][1] += f3[1]*a;		f[i2][1] += f3[1];
	f[i2][2] += f3[2]*a;		f[i2][2] += f3[2];
	}		}

	if (NEWTON_BOND \|\| i3 < nlocal) {		if (NEWTON_BOND \|\| i3 < nlocal) {
	f[i3][0] += f2[0]*a;		f[i3][0] += f2[0];
	f[i3][1] += f2[1]*a;		f[i3][1] += f2[1];
	f[i3][2] += f2[2]*a;		f[i3][2] += f2[2];
	}		}

	if (NEWTON_BOND \|\| i4 < nlocal) {		if (NEWTON_BOND \|\| i4 < nlocal) {
	f[i4][0] += f4[0]*a;		f[i4][0] += f4[0];
	f[i4][1] += f4[1]*a;		f[i4][1] += f4[1];
	f[i4][2] += f4[2]*a;		f[i4][2] += f4[2];
	}		}

	if (EVFLAG)		if (EVFLAG)
	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,f2,f4,
	vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);		-vb1x,-vb1y,-vb1z,vb2x-vb1x,vb2y-vb1y,vb2z-vb1z,vb3x-vb2x,vb3y-vb2y,vb3z-vb2z,thr);

	}		}

src/USER-OMP/improper_umbrella_omp.cpp

+22 −22

Original line number	Original line	Diff line number	Diff line
	@@ -212,17 +212,17 @@ void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr)
	dahy = ary-c*hry;		dahy = ary-c*hry;
	dahz = arz-c*hrz;		dahz = arz-c*hrz;

	f2[0] = (dhayvb1z - dhazvb1y)*rar;		f2[0] = (dhayvb1z - dhazvb1y)rara;
	f2[1] = (dhazvb1x - dhaxvb1z)*rar;		f2[1] = (dhazvb1x - dhaxvb1z)rara;
	f2[2] = (dhaxvb1y - dhayvb1x)*rar;		f2[2] = (dhaxvb1y - dhayvb1x)rara;

	f3[0] = (-dhayvb2z + dhazvb2y)*rar;		f3[0] = (-dhayvb2z + dhazvb2y)rara;
	f3[1] = (-dhazvb2x + dhaxvb2z)*rar;		f3[1] = (-dhazvb2x + dhaxvb2z)rara;
	f3[2] = (-dhaxvb2y + dhayvb2x)*rar;		f3[2] = (-dhaxvb2y + dhayvb2x)rara;

	f4[0] = dahx*rhr;		f4[0] = dahxrhra;
	f4[1] = dahy*rhr;		f4[1] = dahyrhra;
	f4[2] = dahz*rhr;		f4[2] = dahzrhra;

	f1[0] = -(f2[0] + f3[0] + f4[0]);		f1[0] = -(f2[0] + f3[0] + f4[0]);
	f1[1] = -(f2[1] + f3[1] + f4[1]);		f1[1] = -(f2[1] + f3[1] + f4[1]);
	@@ -231,27 +231,27 @@ void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr)
	// apply force to each of 4 atoms		// apply force to each of 4 atoms

	if (NEWTON_BOND \|\| i1 < nlocal) {		if (NEWTON_BOND \|\| i1 < nlocal) {
	f[i1].x += f1[0]*a;		f[i1].x += f1[0];
	f[i1].y += f1[1]*a;		f[i1].y += f1[1];
	f[i1].z += f1[2]*a;		f[i1].z += f1[2];
	}		}

	if (NEWTON_BOND \|\| i2 < nlocal) {		if (NEWTON_BOND \|\| i2 < nlocal) {
	f[i2].x += f3[0]*a;		f[i2].x += f3[0];
	f[i2].y += f3[1]*a;		f[i2].y += f3[1];
	f[i2].z += f3[2]*a;		f[i2].z += f3[2];
	}		}

	if (NEWTON_BOND \|\| i3 < nlocal) {		if (NEWTON_BOND \|\| i3 < nlocal) {
	f[i3].x += f2[0]*a;		f[i3].x += f2[0];
	f[i3].y += f2[1]*a;		f[i3].y += f2[1];
	f[i3].z += f2[2]*a;		f[i3].z += f2[2];
	}		}

	if (NEWTON_BOND \|\| i4 < nlocal) {		if (NEWTON_BOND \|\| i4 < nlocal) {
	f[i4].x += f4[0]*a;		f[i4].x += f4[0];
	f[i4].y += f4[1]*a;		f[i4].y += f4[1];
	f[i4].z += f4[2]*a;		f[i4].z += f4[2];
	}		}

	if (EVFLAG) {		if (EVFLAG) {
	@@ -270,7 +270,7 @@ void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr)
	vb3y = x[i4].y - x[i3].y;		vb3y = x[i4].y - x[i3].y;
	vb3z = x[i4].z - x[i3].z;		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,f2,f4,
	vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);		vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);
	}		}
	}		}

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