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Fix mistake in virial calculation for improper_fourier and improper_umbrella

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This commit is contained in:
Steven Vandenbrande
2019-01-15 10:06:42 +01:00
parent a5ce656c32
commit 6702f65fbb
4 changed files with 91 additions and 90 deletions
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44
src/MOLECULE/improper_umbrella.cpp
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@ -189,17 +189,17 @@ void ImproperUmbrella::compute(int eflag, int vflag)
dahy = ary-c*hry;
dahz = arz-c*hrz;
f2[0] = (dhay*vb1z - dhaz*vb1y)*rar;
f2[1] = (dhaz*vb1x - dhax*vb1z)*rar;
f2[2] = (dhax*vb1y - dhay*vb1x)*rar;
f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a;
f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a;
f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a;
f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar;
f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar;
f3[2] = (-dhax*vb2y + dhay*vb2x)*rar;
f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a;
f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a;
f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a;
f4[0] = dahx*rhr;
f4[1] = dahy*rhr;
f4[2] = dahz*rhr;
f4[0] = dahx*rhr*a;
f4[1] = dahy*rhr*a;
f4[2] = dahz*rhr*a;
f1[0] = -(f2[0] + f3[0] + f4[0]);
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
if (newton_bond || i1 < nlocal) {
f[i1][0] += f1[0]*a;
f[i1][1] += f1[1]*a;
f[i1][2] += f1[2]*a;
f[i1][0] += f1[0];
f[i1][1] += f1[1];
f[i1][2] += f1[2];
}
if (newton_bond || i2 < nlocal) {
f[i2][0] += f3[0]*a;
f[i2][1] += f3[1]*a;
f[i2][2] += f3[2]*a;
f[i2][0] += f3[0];
f[i2][1] += f3[1];
f[i2][2] += f3[2];
}
if (newton_bond || i3 < nlocal) {
f[i3][0] += f2[0]*a;
f[i3][1] += f2[1]*a;
f[i3][2] += f2[2]*a;
f[i3][0] += f2[0];
f[i3][1] += f2[1];
f[i3][2] += f2[2];
}
if (newton_bond || i4 < nlocal) {
f[i4][0] += f4[0]*a;
f[i4][1] += f4[1]*a;
f[i4][2] += f4[2]*a;
f[i4][0] += f4[0];
f[i4][1] += f4[1];
f[i4][2] += f4[2];
}
if (evflag) {
@ -247,7 +247,7 @@ void ImproperUmbrella::compute(int eflag, int vflag)
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,f2,f4,
vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
}
}

46
src/USER-MISC/improper_fourier.cpp
View File

@ -206,17 +206,17 @@ void ImproperFourier::addone(const int &i1,const int &i2,const int &i3,const int
dahy = ary-c*hry;
dahz = arz-c*hrz;
f2[0] = (dhay*vb1z - dhaz*vb1y)*rar;
f2[1] = (dhaz*vb1x - dhax*vb1z)*rar;
f2[2] = (dhax*vb1y - dhay*vb1x)*rar;
f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a;
f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a;
f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a;
f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar;
f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar;
f3[2] = (-dhax*vb2y + dhay*vb2x)*rar;
f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a;
f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a;
f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a;
f4[0] = dahx*rhr;
f4[1] = dahy*rhr;
f4[2] = dahz*rhr;
f4[0] = dahx*rhr*a;
f4[1] = dahy*rhr*a;
f4[2] = dahz*rhr*a;
f1[0] = -(f2[0] + f3[0] + f4[0]);
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
if (newton_bond || i1 < nlocal) {
f[i1][0] += f1[0]*a;
f[i1][1] += f1[1]*a;
f[i1][2] += f1[2]*a;
f[i1][0] += f1[0];
f[i1][1] += f1[1];
f[i1][2] += f1[2];
}
if (newton_bond || i2 < nlocal) {
f[i2][0] += f3[0]*a;
f[i2][1] += f3[1]*a;
f[i2][2] += f3[2]*a;
f[i2][0] += f3[0];
f[i2][1] += f3[1];
f[i2][2] += f3[2];
}
if (newton_bond || i3 < nlocal) {
f[i3][0] += f2[0]*a;
f[i3][1] += f2[1]*a;
f[i3][2] += f2[2]*a;
f[i3][0] += f2[0];
f[i3][1] += f2[1];
f[i3][2] += f2[2];
}
if (newton_bond || i4 < nlocal) {
f[i4][0] += f4[0]*a;
f[i4][1] += f4[1]*a;
f[i4][2] += f4[2]*a;
f[i4][0] += f4[0];
f[i4][1] += f4[1];
f[i4][2] += f4[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);
ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f2,f4,
-vb1x,-vb1y,-vb1z,vb2x-vb1x,vb2y-vb1y,vb2z-vb1z,vb3x-vb2x,vb3y-vb2y,vb3z-vb2z);
}
/* ---------------------------------------------------------------------- */

47
src/USER-OMP/improper_fourier_omp.cpp
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@ -239,17 +239,17 @@ void ImproperFourierOMP::add1_thr(const int i1,const int i2,
dahy = ary-c*hry;
dahz = arz-c*hrz;
f2[0] = (dhay*vb1z - dhaz*vb1y)*rar;
f2[1] = (dhaz*vb1x - dhax*vb1z)*rar;
f2[2] = (dhax*vb1y - dhay*vb1x)*rar;
f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a;
f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a;
f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a;
f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar;
f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar;
f3[2] = (-dhax*vb2y + dhay*vb2x)*rar;
f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a;
f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a;
f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a;
f4[0] = dahx*rhr;
f4[1] = dahy*rhr;
f4[2] = dahz*rhr;
f4[0] = dahx*rhr*a;
f4[1] = dahy*rhr*a;
f4[2] = dahz*rhr*a;
f1[0] = -(f2[0] + f3[0] + f4[0]);
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
if (NEWTON_BOND || i1 < nlocal) {
f[i1][0] += f1[0]*a;
f[i1][1] += f1[1]*a;
f[i1][2] += f1[2]*a;
f[i1][0] += f1[0];
f[i1][1] += f1[1];
f[i1][2] += f1[2];
}
if (NEWTON_BOND || i2 < nlocal) {
f[i2][0] += f3[0]*a;
f[i2][1] += f3[1]*a;
f[i2][2] += f3[2]*a;
f[i2][0] += f3[0];
f[i2][1] += f3[1];
f[i2][2] += f3[2];
}
if (NEWTON_BOND || i3 < nlocal) {
f[i3][0] += f2[0]*a;
f[i3][1] += f2[1]*a;
f[i3][2] += f2[2]*a;
f[i3][0] += f2[0];
f[i3][1] += f2[1];
f[i3][2] += f2[2];
}
if (NEWTON_BOND || i4 < nlocal) {
f[i4][0] += f4[0]*a;
f[i4][1] += f4[1]*a;
f[i4][2] += f4[2]*a;
f[i4][0] += f4[0];
f[i4][1] += f4[1];
f[i4][2] += f4[2];
}
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);
ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f2,f4,
-vb1x,-vb1y,-vb1z,vb2x-vb1x,vb2y-vb1y,vb2z-vb1z,vb3x-vb2x,vb3y-vb2y,vb3z-vb2z,thr);
}

44
src/USER-OMP/improper_umbrella_omp.cpp
View File

@ -212,17 +212,17 @@ void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr)
dahy = ary-c*hry;
dahz = arz-c*hrz;
f2[0] = (dhay*vb1z - dhaz*vb1y)*rar;
f2[1] = (dhaz*vb1x - dhax*vb1z)*rar;
f2[2] = (dhax*vb1y - dhay*vb1x)*rar;
f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a;
f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a;
f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a;
f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar;
f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar;
f3[2] = (-dhax*vb2y + dhay*vb2x)*rar;
f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a;
f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a;
f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a;
f4[0] = dahx*rhr;
f4[1] = dahy*rhr;
f4[2] = dahz*rhr;
f4[0] = dahx*rhr*a;
f4[1] = dahy*rhr*a;
f4[2] = dahz*rhr*a;
f1[0] = -(f2[0] + f3[0] + f4[0]);
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
if (NEWTON_BOND || i1 < nlocal) {
f[i1].x += f1[0]*a;
f[i1].y += f1[1]*a;
f[i1].z += f1[2]*a;
f[i1].x += f1[0];
f[i1].y += f1[1];
f[i1].z += f1[2];
}
if (NEWTON_BOND || i2 < nlocal) {
f[i2].x += f3[0]*a;
f[i2].y += f3[1]*a;
f[i2].z += f3[2]*a;
f[i2].x += f3[0];
f[i2].y += f3[1];
f[i2].z += f3[2];
}
if (NEWTON_BOND || i3 < nlocal) {
f[i3].x += f2[0]*a;
f[i3].y += f2[1]*a;
f[i3].z += f2[2]*a;
f[i3].x += f2[0];
f[i3].y += f2[1];
f[i3].z += f2[2];
}
if (NEWTON_BOND || i4 < nlocal) {
f[i4].x += f4[0]*a;
f[i4].y += f4[1]*a;
f[i4].z += f4[2]*a;
f[i4].x += f4[0];
f[i4].y += f4[1];
f[i4].z += f4[2];
}
if (EVFLAG) {
@ -270,7 +270,7 @@ void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr)
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,f2,f4,
vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);
}
}