Commit 032801c1 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1636 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 3a5058da

src/KSPACE/pair_coul_long.cpp

+5 −8
Original line number Diff line number Diff line
@@ -242,14 +242,11 @@ void PairCoulLong::init_style() 


  // set & error check interior rRESPA cutoffs



  if (strcmp(update->integrate_style,"respa") == 0) {

    if (((Respa *) update->integrate)->level_inner >= 0) {

  if (strcmp(update->integrate_style,"respa") == 0 &&

      ((Respa *) update->integrate)->level_inner >= 0) {

    cut_respa = ((Respa *) update->integrate)->cutoff;

      for (i = 1; i <= atom->ntypes; i++)

	for (j = i; j <= atom->ntypes; j++)

    if (cut_coul < cut_respa[3])

      error->all("Pair cutoff < Respa interior cutoff");

    }

  } else cut_respa = NULL;



  // insure use of KSpace long-range solver, set g_ewald

src/KSPACE/pair_lj_charmm_coul_long.cpp

+7 −9
Original line number Diff line number Diff line
@@ -776,15 +776,13 @@ void PairLJCharmmCoulLong::init_style() 


  // set & error check interior rRESPA cutoffs



  cut_respa = NULL;

  if (strcmp(update->integrate_style,"respa") == 0) {

    if (((Respa *) update->integrate)->level_inner >= 0) {

  if (strcmp(update->integrate_style,"respa") == 0 &&

      ((Respa *) update->integrate)->level_inner >= 0) {

    cut_respa = ((Respa *) update->integrate)->cutoff;

    if (MIN(cut_lj,cut_coul) < cut_respa[3])

      error->all("Pair cutoff < Respa interior cutoff");

    if (cut_lj_inner < cut_respa[1])

      error->all("Pair inner cutoff < Respa interior cutoff");

    }

  } else cut_respa = NULL;



  // insure use of KSpace long-range solver, set g_ewald

src/KSPACE/pair_lj_cut_coul_long.cpp

+11 −11
Original line number Diff line number Diff line
@@ -709,17 +709,12 @@ void PairLJCutCoulLong::init_style() 


  cut_coulsq = cut_coul * cut_coul;



  // set & error check interior rRESPA cutoffs

  // set rRESPA cutoffs



  if (strcmp(update->integrate_style,"respa") == 0) {

    if (((Respa *) update->integrate)->level_inner >= 0) {

  if (strcmp(update->integrate_style,"respa") == 0 &&

      ((Respa *) update->integrate)->level_inner >= 0)

    cut_respa = ((Respa *) update->integrate)->cutoff;

      for (i = 1; i <= atom->ntypes; i++)

	for (j = i; j <= atom->ntypes; j++)

	  if (MIN(cut_lj[i][j],cut_coul) < cut_respa[3])

	    error->all("Pair cutoff < Respa interior cutoff");

    }

  } else cut_respa = NULL;

  else cut_respa = NULL;



  // insure use of KSpace long-range solver, set g_ewald
@@ -778,6 +773,11 @@ double PairLJCutCoulLong::init_one(int i, int j) 
  lj4[j][i] = lj4[i][j];

  offset[j][i] = offset[i][j];



  // check interior rRESPA cutoff



  if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])

    error->all("Pair cutoff < Respa interior cutoff");



  // compute I,J contribution to long-range tail correction

  // count total # of atoms of type I and J via Allreduce

src/USER-CG-CMM/pair_cg_cmm_coul_cut.cpp

+19 −10
Original line number Diff line number Diff line
@@ -68,17 +68,26 @@ void PairCGCMMCoulCut::init_style() 


  PairCMMCommon::init_style();



  // set & error check interior rRESPA cutoffs

  if (strcmp(update->integrate_style,"respa") == 0) {

    if (((Respa *) update->integrate)->level_inner >= 0) {

  // set rRESPA cutoffs



  if (strcmp(update->integrate_style,"respa") == 0 &&

      ((Respa *) update->integrate)->level_inner >= 0)

    cut_respa = ((Respa *) update->integrate)->cutoff;

      for (int i = 1; i <= atom->ntypes; i++)

        for (int j = i; j <= atom->ntypes; j++)

          if (MIN(cut_lj[i][j],cut_coul[i][j]) < cut_respa[3])

            error->all("Pair cutoff < Respa interior cutoff");

  else cut_respa = NULL;

}

  } else cut_respa = NULL;



/* ---------------------------------------------------------------------- */



double PairCGCMMCoulCut::init_one(int i, int j)

{

  double mycut = PairCMMCommon::init_one(i,j);



  // check interior rRESPA cutoff



  if (cut_respa && MIN(cut_lj[i][j],cut_coul[i][j]) < cut_respa[3])

    error->all("Pair cutoff < Respa interior cutoff");



  return mycut;

}



/* ---------------------------------------------------------------------- */

src/USER-CG-CMM/pair_cg_cmm_coul_cut.h

+1 −0
Original line number Diff line number Diff line
@@ -26,6 +26,7 @@ namespace LAMMPS_NS { 
    void compute_outer(int, int);



    void init_style();

    double init_one(int, int);



    void write_restart(FILE *);

    void read_restart(FILE *);

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