diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp index 27a02a8d90..62b94d9ba9 100644 --- a/src/pair_hybrid_scaled.cpp +++ b/src/pair_hybrid_scaled.cpp @@ -134,9 +134,10 @@ void PairHybridScaled::compute(int eflag, int vflag) for (m = 0; m < nstyles; m++) { - // clear forces + // clear forces and torques memset(&f[0][0],0,nall*3*sizeof(double)); + if (atom->torque_flag) memset(&t[0][0],0,nall*3*sizeof(double)); set_special(m); @@ -171,17 +172,17 @@ void PairHybridScaled::compute(int eflag, int vflag) if (respaflag && !respa->tally_global) continue; if (eflag_global) { - eng_vdwl += scale * styles[m]->eng_vdwl; - eng_coul += scale * styles[m]->eng_coul; + eng_vdwl += scale*styles[m]->eng_vdwl; + eng_coul += scale*styles[m]->eng_coul; } if (vflag_global) { - for (n = 0; n < 6; n++) virial[n] += scale * styles[m]->virial[n]; + for (n = 0; n < 6; n++) virial[n] += scale*styles[m]->virial[n]; } if (eflag_atom) { n = atom->nlocal; if (force->newton_pair) n += atom->nghost; double *eatom_substyle = styles[m]->eatom; - for (i = 0; i < n; i++) eatom[i] += scale * eatom_substyle[i]; + for (i = 0; i < n; i++) eatom[i] += scale*eatom_substyle[i]; } if (vflag_atom) { n = atom->nlocal; @@ -189,7 +190,7 @@ void PairHybridScaled::compute(int eflag, int vflag) double **vatom_substyle = styles[m]->vatom; for (i = 0; i < n; i++) for (j = 0; j < 6; j++) - vatom[i][j] += scale * vatom_substyle[i][j]; + vatom[i][j] += scale*vatom_substyle[i][j]; } // substyles may be CENTROID_SAME or CENTROID_AVAIL @@ -201,22 +202,22 @@ void PairHybridScaled::compute(int eflag, int vflag) double **cvatom_substyle = styles[m]->cvatom; for (i = 0; i < n; i++) for (j = 0; j < 9; j++) - cvatom[i][j] += scale * cvatom_substyle[i][j]; + cvatom[i][j] += scale*cvatom_substyle[i][j]; } else { double **vatom_substyle = styles[m]->vatom; for (i = 0; i < n; i++) { for (j = 0; j < 6; j++) { - cvatom[i][j] += scale * vatom_substyle[i][j]; + cvatom[i][j] += scale*vatom_substyle[i][j]; } for (j = 6; j < 9; j++) { - cvatom[i][j] += scale * vatom_substyle[i][j-3]; + cvatom[i][j] += scale*vatom_substyle[i][j-3]; } } } } } - // copy accumulated forces to original force array + // copy accumulated scaled forces to original force array for (i = 0; i < nall; ++i) { f[i][0] = fsum[i][0];