Loading src/angle_hybrid.cpp +9 −0 Original line number Diff line number Diff line Loading @@ -128,6 +128,14 @@ void AngleHybrid::compute(int eflag, int vflag) for (j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j]; } if (cvflag_atom) { n = atom->nlocal; if (force->newton_bond) n += atom->nghost; double **cvatom_substyle = styles[m]->cvatom; for (i = 0; i < n; i++) for (j = 0; j < 9; j++) cvatom[i][j] += cvatom_substyle[i][j]; } } // restore ptrs to original anglelist Loading Loading @@ -370,6 +378,7 @@ double AngleHybrid::memory_usage() { double bytes = maxeatom * sizeof(double); bytes += maxvatom*6 * sizeof(double); bytes += maxcvatom*9 * sizeof(double); for (int m = 0; m < nstyles; m++) bytes += maxangle[m]*4 * sizeof(int); for (int m = 0; m < nstyles; m++) if (styles[m]) bytes += styles[m]->memory_usage(); Loading src/dihedral_hybrid.cpp +9 −0 Original line number Diff line number Diff line Loading @@ -130,6 +130,14 @@ void DihedralHybrid::compute(int eflag, int vflag) for (j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j]; } if (cvflag_atom) { n = atom->nlocal; if (force->newton_bond) n += atom->nghost; double **cvatom_substyle = styles[m]->cvatom; for (i = 0; i < n; i++) for (j = 0; j < 9; j++) cvatom[i][j] += cvatom_substyle[i][j]; } } // restore ptrs to original dihedrallist Loading Loading @@ -348,6 +356,7 @@ double DihedralHybrid::memory_usage() { double bytes = maxeatom * sizeof(double); bytes += maxvatom*6 * sizeof(double); bytes += maxcvatom*9 * sizeof(double); for (int m = 0; m < nstyles; m++) bytes += maxdihedral[m]*5 * sizeof(int); for (int m = 0; m < nstyles; m++) if (styles[m]) bytes += styles[m]->memory_usage(); Loading src/improper_hybrid.cpp +9 −0 Original line number Diff line number Diff line Loading @@ -129,6 +129,14 @@ void ImproperHybrid::compute(int eflag, int vflag) for (j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j]; } if (cvflag_atom) { n = atom->nlocal; if (force->newton_bond) n += atom->nghost; double **cvatom_substyle = styles[m]->cvatom; for (i = 0; i < n; i++) for (j = 0; j < 9; j++) cvatom[i][j] += cvatom_substyle[i][j]; } } // restore ptrs to original improperlist Loading Loading @@ -344,6 +352,7 @@ double ImproperHybrid::memory_usage() { double bytes = maxeatom * sizeof(double); bytes += maxvatom*6 * sizeof(double); bytes += maxcvatom*9 * sizeof(double); for (int m = 0; m < nstyles; m++) bytes += maximproper[m]*5 * sizeof(int); for (int m = 0; m < nstyles; m++) if (styles[m]) bytes += styles[m]->memory_usage(); Loading Loading
src/angle_hybrid.cpp +9 −0 Original line number Diff line number Diff line Loading @@ -128,6 +128,14 @@ void AngleHybrid::compute(int eflag, int vflag) for (j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j]; } if (cvflag_atom) { n = atom->nlocal; if (force->newton_bond) n += atom->nghost; double **cvatom_substyle = styles[m]->cvatom; for (i = 0; i < n; i++) for (j = 0; j < 9; j++) cvatom[i][j] += cvatom_substyle[i][j]; } } // restore ptrs to original anglelist Loading Loading @@ -370,6 +378,7 @@ double AngleHybrid::memory_usage() { double bytes = maxeatom * sizeof(double); bytes += maxvatom*6 * sizeof(double); bytes += maxcvatom*9 * sizeof(double); for (int m = 0; m < nstyles; m++) bytes += maxangle[m]*4 * sizeof(int); for (int m = 0; m < nstyles; m++) if (styles[m]) bytes += styles[m]->memory_usage(); Loading
src/dihedral_hybrid.cpp +9 −0 Original line number Diff line number Diff line Loading @@ -130,6 +130,14 @@ void DihedralHybrid::compute(int eflag, int vflag) for (j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j]; } if (cvflag_atom) { n = atom->nlocal; if (force->newton_bond) n += atom->nghost; double **cvatom_substyle = styles[m]->cvatom; for (i = 0; i < n; i++) for (j = 0; j < 9; j++) cvatom[i][j] += cvatom_substyle[i][j]; } } // restore ptrs to original dihedrallist Loading Loading @@ -348,6 +356,7 @@ double DihedralHybrid::memory_usage() { double bytes = maxeatom * sizeof(double); bytes += maxvatom*6 * sizeof(double); bytes += maxcvatom*9 * sizeof(double); for (int m = 0; m < nstyles; m++) bytes += maxdihedral[m]*5 * sizeof(int); for (int m = 0; m < nstyles; m++) if (styles[m]) bytes += styles[m]->memory_usage(); Loading
src/improper_hybrid.cpp +9 −0 Original line number Diff line number Diff line Loading @@ -129,6 +129,14 @@ void ImproperHybrid::compute(int eflag, int vflag) for (j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j]; } if (cvflag_atom) { n = atom->nlocal; if (force->newton_bond) n += atom->nghost; double **cvatom_substyle = styles[m]->cvatom; for (i = 0; i < n; i++) for (j = 0; j < 9; j++) cvatom[i][j] += cvatom_substyle[i][j]; } } // restore ptrs to original improperlist Loading Loading @@ -344,6 +352,7 @@ double ImproperHybrid::memory_usage() { double bytes = maxeatom * sizeof(double); bytes += maxvatom*6 * sizeof(double); bytes += maxcvatom*9 * sizeof(double); for (int m = 0; m < nstyles; m++) bytes += maximproper[m]*5 * sizeof(int); for (int m = 0; m < nstyles; m++) if (styles[m]) bytes += styles[m]->memory_usage(); Loading
