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Merge pull request #213 from akohlmey/improper-virial-bugfixes 

Improper virial bugfixes
This commit is contained in:
sjplimp 2016-10-11 12:42:08 -06:00 committed by GitHub
parent 04f5eadcf1 ef079ae4eb
commit 3e8e2911cc
4 changed files with 39 additions and 5 deletions
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3
src/CLASS2/improper_class2.cpp
View File

@ -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);
}
}

18
src/MOLECULE/improper_umbrella.cpp
View File

@ -231,9 +231,25 @@ 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);
}
}
}

5
src/USER-OMP/improper_class2_omp.cpp
View File

@ -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);
}
}

18
src/USER-OMP/improper_umbrella_omp.cpp
View File

@ -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);
}
}
}