Loading src/KSPACE/pair_buck_coul_long.cpp +30 −0 Original line number Diff line number Diff line Loading @@ -287,6 +287,36 @@ double PairBuckCoulLong::init_one(int i, int j) buck2[j][i] = buck2[i][j]; offset[j][i] = offset[i][j]; // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce if (tail_flag) { int *type = atom->type; int nlocal = atom->nlocal; double count[2],all[2]; count[0] = count[1] = 0.0; for (int k = 0; k < nlocal; k++) { if (type[k] == i) count[0] += 1.0; if (type[k] == j) count[1] += 1.0; } MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); double PI = 4.0*atan(1.0); double rho1 = rho[i][j]; double rho2 = rho1*rho1; double rho3 = rho2*rho1; double rc = cut_lj[i][j]; double rc2 = rc*rc; double rc3 = rc2*rc; etail_ij = 2.0*PI*all[0]*all[1]* (a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) - c[i][j]/(3.0*rc3)); ptail_ij = (-1/3.0)*2.0*PI*all[0]*all[1]* (-a[i][j]*exp(-rc/rho1)* (rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3); } return cut; } Loading src/fix_wall_reflect.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -213,7 +213,7 @@ void FixWallReflect::post_integrate() v[i][dim] = -v[i][dim]; } } else { if (x[i][0] > coord) { if (x[i][dim] > coord) { x[i][dim] = coord - (x[i][dim] - coord); v[i][dim] = -v[i][dim]; } Loading src/pair_buck.cpp +30 −0 Original line number Diff line number Diff line Loading @@ -242,6 +242,36 @@ double PairBuck::init_one(int i, int j) buck2[j][i] = buck2[i][j]; offset[j][i] = offset[i][j]; // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce if (tail_flag) { int *type = atom->type; int nlocal = atom->nlocal; double count[2],all[2]; count[0] = count[1] = 0.0; for (int k = 0; k < nlocal; k++) { if (type[k] == i) count[0] += 1.0; if (type[k] == j) count[1] += 1.0; } MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); double PI = 4.0*atan(1.0); double rho1 = rho[i][j]; double rho2 = rho1*rho1; double rho3 = rho2*rho1; double rc = cut[i][j]; double rc2 = rc*rc; double rc3 = rc2*rc; etail_ij = 2.0*PI*all[0]*all[1]* (a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) - c[i][j]/(3.0*rc3)); ptail_ij = (-1/3.0)*2.0*PI*all[0]*all[1]* (-a[i][j]*exp(-rc/rho1)* (rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3); } return cut[i][j]; } Loading src/pair_buck_coul_cut.cpp +30 −0 Original line number Diff line number Diff line Loading @@ -296,6 +296,36 @@ double PairBuckCoulCut::init_one(int i, int j) buck2[j][i] = buck2[i][j]; offset[j][i] = offset[i][j]; // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce if (tail_flag) { int *type = atom->type; int nlocal = atom->nlocal; double count[2],all[2]; count[0] = count[1] = 0.0; for (int k = 0; k < nlocal; k++) { if (type[k] == i) count[0] += 1.0; if (type[k] == j) count[1] += 1.0; } MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); double PI = 4.0*atan(1.0); double rho1 = rho[i][j]; double rho2 = rho1*rho1; double rho3 = rho2*rho1; double rc = cut_lj[i][j]; double rc2 = rc*rc; double rc3 = rc2*rc; etail_ij = 2.0*PI*all[0]*all[1]* (a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) - c[i][j]/(3.0*rc3)); ptail_ij = (-1/3.0)*2.0*PI*all[0]*all[1]* (-a[i][j]*exp(-rc/rho1)* (rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3); } return cut; } Loading Loading
src/KSPACE/pair_buck_coul_long.cpp +30 −0 Original line number Diff line number Diff line Loading @@ -287,6 +287,36 @@ double PairBuckCoulLong::init_one(int i, int j) buck2[j][i] = buck2[i][j]; offset[j][i] = offset[i][j]; // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce if (tail_flag) { int *type = atom->type; int nlocal = atom->nlocal; double count[2],all[2]; count[0] = count[1] = 0.0; for (int k = 0; k < nlocal; k++) { if (type[k] == i) count[0] += 1.0; if (type[k] == j) count[1] += 1.0; } MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); double PI = 4.0*atan(1.0); double rho1 = rho[i][j]; double rho2 = rho1*rho1; double rho3 = rho2*rho1; double rc = cut_lj[i][j]; double rc2 = rc*rc; double rc3 = rc2*rc; etail_ij = 2.0*PI*all[0]*all[1]* (a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) - c[i][j]/(3.0*rc3)); ptail_ij = (-1/3.0)*2.0*PI*all[0]*all[1]* (-a[i][j]*exp(-rc/rho1)* (rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3); } return cut; } Loading
src/fix_wall_reflect.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -213,7 +213,7 @@ void FixWallReflect::post_integrate() v[i][dim] = -v[i][dim]; } } else { if (x[i][0] > coord) { if (x[i][dim] > coord) { x[i][dim] = coord - (x[i][dim] - coord); v[i][dim] = -v[i][dim]; } Loading
src/pair_buck.cpp +30 −0 Original line number Diff line number Diff line Loading @@ -242,6 +242,36 @@ double PairBuck::init_one(int i, int j) buck2[j][i] = buck2[i][j]; offset[j][i] = offset[i][j]; // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce if (tail_flag) { int *type = atom->type; int nlocal = atom->nlocal; double count[2],all[2]; count[0] = count[1] = 0.0; for (int k = 0; k < nlocal; k++) { if (type[k] == i) count[0] += 1.0; if (type[k] == j) count[1] += 1.0; } MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); double PI = 4.0*atan(1.0); double rho1 = rho[i][j]; double rho2 = rho1*rho1; double rho3 = rho2*rho1; double rc = cut[i][j]; double rc2 = rc*rc; double rc3 = rc2*rc; etail_ij = 2.0*PI*all[0]*all[1]* (a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) - c[i][j]/(3.0*rc3)); ptail_ij = (-1/3.0)*2.0*PI*all[0]*all[1]* (-a[i][j]*exp(-rc/rho1)* (rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3); } return cut[i][j]; } Loading
src/pair_buck_coul_cut.cpp +30 −0 Original line number Diff line number Diff line Loading @@ -296,6 +296,36 @@ double PairBuckCoulCut::init_one(int i, int j) buck2[j][i] = buck2[i][j]; offset[j][i] = offset[i][j]; // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce if (tail_flag) { int *type = atom->type; int nlocal = atom->nlocal; double count[2],all[2]; count[0] = count[1] = 0.0; for (int k = 0; k < nlocal; k++) { if (type[k] == i) count[0] += 1.0; if (type[k] == j) count[1] += 1.0; } MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); double PI = 4.0*atan(1.0); double rho1 = rho[i][j]; double rho2 = rho1*rho1; double rho3 = rho2*rho1; double rc = cut_lj[i][j]; double rc2 = rc*rc; double rc3 = rc2*rc; etail_ij = 2.0*PI*all[0]*all[1]* (a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) - c[i][j]/(3.0*rc3)); ptail_ij = (-1/3.0)*2.0*PI*all[0]*all[1]* (-a[i][j]*exp(-rc/rho1)* (rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3); } return cut; } Loading
