ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS

Browse Source 
this closes #56
This commit is contained in:
Axel Kohlmeyer
2016-10-06 11:27:18 -04:00
parent 22ce671804
commit 83bcdb6a50
3 changed files with 6 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

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);
}
}

3
src/MOLECULE/improper_umbrella.cpp
View File

@ -233,7 +233,7 @@ void ImproperUmbrella::compute(int eflag, int vflag)
if (evflag) {
// correct 4-body geometry for virial tally
// get correct 4-body geometry for virial tally
vb1x = x[i1][0] - x[i2][0];
vb1y = x[i1][1] - x[i2][1];
@ -247,7 +247,6 @@ 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,
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);
}
}