diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp index a2f176e732..30a62ffb18 100644 --- a/src/MOLECULE/improper_umbrella.cpp +++ b/src/MOLECULE/improper_umbrella.cpp @@ -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); - } } } diff --git a/src/USER-OMP/improper_umbrella_omp.cpp b/src/USER-OMP/improper_umbrella_omp.cpp index 9ea94c5705..9d28e25053 100644 --- a/src/USER-OMP/improper_umbrella_omp.cpp +++ b/src/USER-OMP/improper_umbrella_omp.cpp @@ -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); - } } }