Commit 4ec07422 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

avoid division by zero when using cutoff 0.0 with pair_modify shift yes

parent 3f297382

src/ASPHERE/pair_gayberne.cpp

+1 −1
Original line number Diff line number Diff line
@@ -391,7 +391,7 @@ double PairGayBerne::init_one(int i, int j) 
  lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);

  lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);



  if (offset_flag) {

  if (offset_flag && (cut[i][j] > 0.0)) {

    double ratio = sigma[i][j] / cut[i][j];

    offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));

  } else offset[i][j] = 0.0;

src/ASPHERE/pair_resquared.cpp

+1 −1
Original line number Diff line number Diff line
@@ -391,7 +391,7 @@ double PairRESquared::init_one(int i, int j) 
  lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);

  lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);



  if (offset_flag) {

  if (offset_flag && (cut[i][j] > 0.0)) {

    double ratio = sigma[i][j] / cut[i][j];

    offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));

  } else offset[i][j] = 0.0;

src/CLASS2/pair_lj_class2.cpp

+1 −1
Original line number Diff line number Diff line
@@ -235,7 +235,7 @@ double PairLJClass2::init_one(int i, int j) 
  lj3[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j],9.0);

  lj4[i][j] = 3.0 * epsilon[i][j] * pow(sigma[i][j],6.0);



  if (offset_flag) {

  if (offset_flag && (cut[i][j] > 0.0)) {

    double ratio = sigma[i][j] / cut[i][j];

    offset[i][j] = epsilon[i][j] * (2.0*pow(ratio,9.0) - 3.0*pow(ratio,6.0));

  } else offset[i][j] = 0.0;

src/CLASS2/pair_lj_class2_coul_cut.cpp

+1 −1
Original line number Diff line number Diff line
@@ -286,7 +286,7 @@ double PairLJClass2CoulCut::init_one(int i, int j) 
  lj3[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j],9.0);

  lj4[i][j] = 3.0 * epsilon[i][j] * pow(sigma[i][j],6.0);



  if (offset_flag) {

  if (offset_flag && (cut_lj[i][j] > 0.0)) {

    double ratio = sigma[i][j] / cut_lj[i][j];

    offset[i][j] = epsilon[i][j] * (2.0*pow(ratio,9.0) - 3.0*pow(ratio,6.0));

  } else offset[i][j] = 0.0;

src/CLASS2/pair_lj_class2_coul_long.cpp

+1 −1
Original line number Diff line number Diff line
@@ -329,7 +329,7 @@ double PairLJClass2CoulLong::init_one(int i, int j) 
  lj3[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j],9.0);

  lj4[i][j] = 3.0 * epsilon[i][j] * pow(sigma[i][j],6.0);



  if (offset_flag) {

  if (offset_flag && (cut_lj[i][j] > 0.0)) {

    double ratio = sigma[i][j] / cut_lj[i][j];

    offset[i][j] = epsilon[i][j] * (2.0*pow(ratio,9.0) - 3.0*pow(ratio,6.0));

  } else offset[i][j] = 0.0;

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