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Revert "bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent)" 

This reverts commit 4921dc18a0.
This commit is contained in:
Axel Kohlmeyer 2016-10-06 17:21:38 -04:00
parent 60a031ebac
commit f92618a33b
2 changed files with 2 additions and 34 deletions
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18
src/MOLECULE/improper_umbrella.cpp
View File

@ -231,25 +231,9 @@ void ImproperUmbrella::compute(int eflag, int vflag)
f[i4][2] += f4[2]*a;
}
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];
if (evflag)
ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4,
vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
}
}
}

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

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